[ CAS No. 1895-39-2 ] {[proInfo.proName]}

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Quality Control of [ 1895-39-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1895-39-2 ]

SDS Specification

Alternatived Products of [ 1895-39-2 ]

Product Details of [ 1895-39-2 ]

CAS No. :	1895-39-2	MDL No. :	MFCD00064771
Formula :	C₂ClF₂NaO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MRTAVLDNYYEJHK-UHFFFAOYSA-M
M.W :	152.46	Pubchem ID :	2734985
Synonyms :		Chemical Name :	Sodium 2-chloro-2,2-difluoroacetate

Calculated chemistry of [ 1895-39-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	16.49
TPSA :	40.13 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.01
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	-0.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	5.49 mg/ml ; 0.036 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	3.94 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	55.4 mg/ml ; 0.363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Safety of [ 1895-39-2 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1895-39-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 1895-39-2 ]
Downstream synthetic route of [ 1895-39-2 ]

[ 1895-39-2 ] Synthesis Path-Upstream 1~2

1
[ 1054483-78-1 ]
[ 1895-39-2 ]
[ 1333222-12-0 ]

Yield	Reaction Conditions	Operation in experiment
53%	at 80℃; Sealed tube	In a sealed tube was added 2-hydroxy-5-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)pyridine (300 mg, 1.357 mmol), sodium chlorodifluoroacetate (320 mg, 2.036 mmol) in acetonitrile (5 mL). This suspension was heated to 80°C and stirred overnight. The reaction mixture was cooled down to rt, diluted with EtOAc, washed with an aqueous solution of NaHC0₃ and brine. The organic layer dried over MgS0₄, filtered and evaporated. Purification by flash chromatography on silica gel (CH2CI2/MeOH, 95/5) gave the title compound (197 mg, 53percent yield). MS: 272.8 [M+H]⁺, Rt ⁽⁶⁾ = 3.12 min.
53%	at 80℃; Sealed tube	2-Difluoromethoxy-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine In a sealed tube was added 2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (300 mg, 1.357 mmol), sodium chlorodifluoroacetate (320 mg, 2.036 mmol) in acetonitrile (5 mL). This suspension was heated to 80° C. and stirred overnight. The reaction mixture was cooled down to rt, diluted with EtOAc, washed with an aqueous solution of NaHCO₃ and brine. The organic layer dried over MgSO₄, filtered and evaporated. Purification by flash chromatography on silica gel (CH2Cl2/MeOH, 95/5) gave the title compound (197 mg, 53percent yield). MS: 272.8 [M+H]⁺, Rt⁽⁶⁾=3.12 min.

Reference： [1] Patent: WO2013/57711, 2013, A1, . Location in patent: Page/Page column 49
[2] Patent: US2015/342951, 2015, A1, . Location in patent: Paragraph 0859-0860

2
[ 1895-39-2 ]
[ 269409-70-3 ]
[ 1333222-12-0 ]

Yield	Reaction Conditions	Operation in experiment
53%	at 80℃; Sealed tube	In a sealed tube was added 2-hydroxy-5-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)pyridine (300 mg, 1.357 mmol), sodium chlorodifluoroacetate (320 mg, 2.036 mmol) in acetonitrile (5 mL). This suspension was heated to 80°C and stirred overnight. The reaction mixture was cooled down to rt, diluted with EtOAc, washed with an aqueous solution of NaHC0₃ and brine. The organic layer dried over MgS0₄, filtered and evaporated. Purification by flash chromatography on silica gel (CH2CI2/MeOH, 95/5) gave the title compound (197 mg, 53percent yield). MS: 272.8 [M+H]⁺, Rt ⁽⁶⁾ = 3.12 min.

Reference： [1] Patent: WO2013/88404, 2013, A1, . Location in patent: Page/Page column 96

[ 1895-39-2 ] Synthesis Path-Downstream 1~13

1
[ 703-67-3 ]
[ 1895-39-2 ]
[ 63082-44-0 ]

Reference： [1]Australian Journal of Chemistry,1977,vol. 30,p. 543 - 551

2
[ 403-01-0 ]
[ 1895-39-2 ]
methyl 4-(difluoromethoxy)-3-fluorobenzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
66%	With potassium carbonate; In N,N-dimethyl-formamide; at 125℃;	Hydroxy-aryl- or hydroxy-heteroaryl-carboxylic acid methyl ester to F2CHO- aryl- or heteroarylcarboxylic acid methyl ester- General procedureUnder a No atmosphere, 4-hydroxy-benzoic acid methyl or ethyl ester (1.0 eq) and sodium chlorodifluoroacetate (1.2 eq) were dissolved in DMF (20-25 mL) in a two neck round bottom flask; potassium carbonate (1.2 eq) was added and the <n="44"/>mixture was heated at 125°C until complete conversion of the starting material was observed by LC-MS. The mixture was then diluted with water and extracted with DCM; the organic phase was dried and removed under reduced pressure, and the crude was purified through Si column to obtain the product (Yields from 20 to 70percent).
66%	With potassium carbonate; In N,N-dimethyl-formamide; at 125℃;Inert atmosphere;	Hydroxy-aryl- or hydroxy-heteroaryl-carboxylic acid methyl ester to F2CHO-aryl- or heteroarylcarboxylic acid methyl ester- General procedure; [0158] Under a N2 atmosphere, 4-hydroxy-benzoic acid methyl or ethyl ester (1.0 equiv.) and sodium chlorodifluoroacetate (1.2 equiv.) were dissolved in DMF (20-25 mL) in a two neck round bottom flask; potassium carbonate (1.2 equiv.) was added and the mixture was heated at 125 °C until complete conversion of the starting material was observed by LC-MS. The mixture was then diluted with water and extracted with DCM; the organic phase was dried and removed under reduced pressure, and the crude was purified through Si column to obtain the product (Yields from 20 to 70percent).
	With potassium carbonate; In N,N-dimethyl-formamide; at 125℃; for 5h;	Sodium 2-chloro-2,2-difluoroacetate (1.18 g, 7.76 mmol) was added to a suspension of <strong>[403-01-0]methyl 3-fluoro-4-hydroxybenzoate</strong> (1.1 g, 6.47 mmol) and potassium carbonate (1.07 g, 7.76 mmol) in DMF (20 mL). The reaction was heated to 125 °C for 5 hours. The reaction was allowed to cool to RT and was partitioned between EtOAc and brine. The organic layer was dried (MgSCn) and concentrated in vacuo.The crude product was purified by column chromatography on silica, eluting with 0-20 percent ethyl acetate/petrol to afford the title compound. 1H NMR (400 MHz, DMSO-ifc)? ppm 3.87 (s, 3 H) 7.18 - 7.62 (m, 2 H) 7.81 - 7.94 (m, 2 H)

Reference： [1]Patent: WO2008/87529,2008,A1 .Location in patent: Page/Page column 42-43
[2]Patent: WO2010/9290,2010,A1 .Location in patent: Page/Page column 58
[3]Patent: WO2018/66718,2018,A1 .Location in patent: Page/Page column 209

3
[ 2040-90-6 ]
[ 1895-39-2 ]
[ 1136961-91-5 ]

Yield	Reaction Conditions	Operation in experiment
41%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 3h;	2-Chloro-6-fluorophenol (1.8 g, 12.33 mmol) was dissolved in dimethylformamide (DMF; 22 mL) and water (2.2 mL). Potassium carbonate (2.55 g, 18.5 mmol) and sodium chlorodifluoroacetate (4.7 g, 30.8 mmol) were then added and the solution was heated to 100 C. for 3 h. The cooled reaction mixture was then diluted with concentrated HCl (10 mL) and the resulting solution was stirred for 2 h. The reaction mixture was diluted with diethyl ether, washed with water, washed twice with 1M NaOH, washed once with brine, dried, filtered and concentrated under vacuum to yield the title compound (1 g, 41% yield) that was used in subsequent reactions without further purification.

Reference： [1]Patent: US2009/88322,2009,A1 .Location in patent: Page/Page column 9

4
[ 1895-39-2 ]
[ 4983-28-2 ]
[ 1192813-64-1 ]

Yield	Reaction Conditions	Operation in experiment
39.7%	In water; N,N-dimethyl-formamide; at 90℃; for 24h;	Step A: 2-Chloro-5-(Difluoromethoxy)pyrimidine 2-Chloropyrimidin-5-ol (1 g, 7.66 mmol) and sodium 2-chloro-2,2-difluoroacetate (3.50 g, 22.98 mmol) in N,N-dimethylformamide (20 mL) and water (0.2 mL) were heated to 90° C. for 24 hours and concentrated in vacuo. The residue was purified by column chromatography (5-30percent ethyl acetate/hexanes) to afford 2-chloro-5-(difluoromethoxy)pyrimidine (549 mg, 3.04 mmol, 39.7percent yield) as a pale yellow oil. MS (LC/MS) R.T.=1.32; [M+H]+=181.14.
39.7%	In water; N,N-dimethyl-formamide; at 90℃; for 24h;	Step A: 2-Chloro-5-(Difluoromethoxy)pyrimidine2-Chloropyrimidin-5-ol (1 g, 7.66 mmol) and sodium 2-chloro-2,2- difluoroacetate (3.50 g, 22.98 mmol) in N,N-dimethylformamide (20 mL) and water (0.2 mL) were heated to 90 °C for 24 hours and concentrated in vacuo. The residue was purified by column chromatography (5-30 percent ethyl acetate/hexanes) to afford 2- chloro-5-(difluoromethoxy)pyrimidine (549 mg, 3.04 mmol, 39.7 percent yield) as a pale yellow oil. MS (LC/MS) R.T. = 1.32; [M+H]+ = 181.14.

Reference： [1]Patent: US2009/270405,2009,A1 .Location in patent: Page/Page column 90
[2]Patent: WO2011/53292,2011,A1 .Location in patent: Page/Page column 149-150

5
[ 116632-23-6 ]
[ 1895-39-2 ]
[ 1261441-47-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In ethyl acetate; N,N-dimethyl-formamide;	Step 1. Preparation of 1-bromo-3-(difluoromethoxy)-5-nitrobenzene To a solution of <strong>[116632-23-6]3-bromo-5-nitrophenol</strong> (3.1 g, 14.4 mmol) and powdered sodium hydroxide (0.63 g, 15.8 mmol) in DMF (14 mL), sodium chlorodifluoroacetate (4.4 g, 28.7 mmol) was added in five portions every 0.5 hour to the warmed reaction mixture at to 55° C. The reaction was maintained at to 55° C. for 1 day and then allowed to cool to room temperature. The reaction mixture was partitioned between EtOAc and water, the layers separated, and the aqueous portion was extracted (225 mL) EtOAc and the combined organic layers were washed with aqueous 1.0 M NaOH solution (325 mL), water (3*25 mL) and brine (50 mL). The organic layer was dried (MgSO4), and concentrated. The resulting residue was purified by flash chromatography (SiO2, 0-50percent EtOAc in hexanes) to afford 1-bromo-3-(difluoromethoxy)-5-nitrobenzene (160 mg, 0.6 mmol). 1H NMR (400 MHz, CDCl3) delta 6.61 (t, J=71.6 Hz, 1H) 7.65 (s, 1H) 7.96 (s, 1H) 8.21-8.31 (m, 1H).
400 mg	With caesium carbonate; In N,N-dimethyl-formamide; at 100℃; for 1h;	A mixture of <strong>[116632-23-6]3-bromo-5-nitrophenol</strong> (460 mg, 2.11 mmol), sodium 2-chloro-2,2-difluoroacetate (804 mg, 5.28 mmol) and Cs2CO3 (1375 mg, 4.22 mmol) in DMF (8 mE) was heated at 1000 C. for 1 h. The mixture was partitioned between TBME (50 mE) and water (50 mE), the aqueous layer extracted with TBME (30 mE) and the combined organic layers washed with brine (50 mE). The organic layer was concentrated in vacuo to yield the sub-title compound (400 mg) as a colourless oil.?H NMR (400 MHz, CDC13) oe 8.25 (t, 1H), 7.96 (t, 1H), 7.69-7.62 (m, 1H), 6.60 (t, 1H)

Reference： [1]Patent: US2011/52578,2011,A1
[2]Patent: US2017/291917,2017,A1 .Location in patent: Paragraph 0810; 0811

6
[ 4214-79-3 ]
[ 1895-39-2 ]
[ 1214323-40-6 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In N,N-dimethyl-formamide; at 100℃; for 3h;	To a solution of <strong>[4214-79-3]5-chloropyridin-2-ol</strong> (10 g, 78 mmol) in DMF (250 mL), CS2CO3 (38.0 g, 116 mmol) followed by sodium chlorodifluoroaceate (14 g, 93 mmol) was added, and the reaction mixture was heated to 100 °C for 3 h. The reaction mixture was cooled to rt; water (300 mL) was added and extracted with Et20 (500 mL x 2). The organic part was dried over sodium sulfate, filtered and concentrated to obtain a crude product, which was further purified by column chromatography using silica gel (100-200 mesh) and 0-5percent EtOAc in hexane to afford a colorless oil as 5-chloro-2-(difluoromethoxy)pyridine. 1H NMR (400 MHz, DMSO-d6) delta 8.361(d, J=2.8Hz, 1H), 8.07-8.4 (m, 1H), 7.672 (t, 1H), 7.177(d, J=8.8 Hz, 1H).

Reference： [1]Patent: WO2012/3283,2012,A1 .Location in patent: Page/Page column 226

7
[ 52427-05-1 ]
[ 1895-39-2 ]
[ 835633-47-1 ]

Yield	Reaction Conditions	Operation in experiment
66%	With sodium hydroxide; In water; N,N-dimethyl-formamide; at 120℃; for 1h;	To a solution of Intermediate 6A (0.625 g, 2.87 mmol) and sodium 2-chloro-2,2- difluoroacetate (0.437 g, 2.87 mmol) in DMF (15 mL) and water (0.5 mL), was addedsodium hydroxide (0.115 g, 2.87 mmol). The reaction mixture was heated at 120°C forh, then was cooled to rt and concentrated. The crude product was purified by flash chromatography (0-6percent EtOAc / pet. ether) to afford Intermediate 6B (0.505 g, 1.88 mmol, 66percent yield) as a pale yellow liquid. ?H NMR (300MHz, CDC13) oe 8.12 (d, J=2.6 Hz, 1H), 8.06 - 7.96 (m, 1H), 7.85 (d, J9.1 Hz, 1H), 6.95 - 6.39 (m, 1H).

Reference： [1]Patent: WO2016/144936,2016,A1 .Location in patent: Page/Page column 109

8
[ 33543-78-1 ]
[ 1895-39-2 ]
ethyl 1-(difluoromethyl)-1H-imidazole-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
62%	With potassium carbonate; In acetonitrile; at 80℃; for 32h;	(Reference Example 8) Synthesis of ethyl 1-(difluoromethyl)-1H-imidazole-2-carboxylate: Potassium carbonate (1.28 g, 9.28 mmol) and sodium chlorodifluoroacetate (1.31 g, 8.56 mmol) were added to a solution of <strong>[33543-78-1]ethyl 1H-imidazole-2-carboxylate</strong> (1.00 g, 7.14 mmol) in acetonitrile (35 mL) at room temperature and the resultant mixture was stirred at 60°C for 24 hours. Further, potassium carbonate (0.640 g, 4.63 mmol) and sodium chlorodifluoroacetate (0.660 g, 4.33 mmol) were added at room temperature and the reaction liquid was stirred at 80°C for 8 hours. The reaction liquid was cooled to room temperature and distilled water was added to the reaction liquid and the reaction liquid was extracted with ethyl acetate. The organic layer was washed with a 10percent aqueous solution of sodium chloride, dried over anhydrous sodium sulfate and filtered. The filtrate was concentrated under reduced pressure. The residue was purified by flash column chromatography (silica gel, hexane/ethyl acetate) to obtain ethyl 1-(difluoromethyl)-1H-imidazole-2-carboxylate (0.838 g, 4.41 mmol, 62percent) as a colorless oil. 1H-NMR (400 MHz, CDCl3) delta: 1.46 (3H, t, J=7.2 Hz), 4.47 (2H, q, J=7.2 Hz), 7.28 (1H, s), 7.53 (1H, d, J=1.6 Hz), 8.16 (1H, t, J=60.8 Hz).

Reference： [1]Patent: EP3263565,2018,A1 .Location in patent: Paragraph 0384; 0385

9
[ 1670-14-0 ]
[ 1895-39-2 ]
[ 57297-29-7 ]
2-cyclopropyl-4-phenyl-1,3,5-triazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40%	With caesium carbonate; In acetonitrile; at 120℃; for 24h;	The reaction bottle by adding 1 b (4 mmol), two chlorofluorcarbons sodium acetate (4 mmol), cesium carbonate (8 mmol) and acetonitrile (10 ml), then in 120 °C heating reaction 24 hours. After the reaction is finished using water quenching, and then the extraction of ethyl acetate, the combined organic phase after drying with anhydrous sodium sulfate, concentrated using petroleum ether and ethyl acetate mixed solvent of column chromatography to obtain the product 3 b, yield is 76percent. White solid

Reference： [1]Patent: CN109810069,2019,A .Location in patent: Paragraph 0106-0108

10
[ 456-14-4 ]
[ 1895-39-2 ]
[ 51721-68-7 ]
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3,5-triazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
61%	With caesium carbonate; In acetonitrile; at 120℃; for 24h;	The reaction bottle by adding 1 b (4 mmol), two chlorofluorcarbons sodium acetate (4 mmol), cesium carbonate (8 mmol) and acetonitrile (10 ml), then in 120 °C heating reaction 24 hours. After the reaction is finished using water quenching, and then the extraction of ethyl acetate, the combined organic phase after drying with anhydrous sodium sulfate, concentrated using petroleum ether and ethyl acetate mixed solvent of column chromatography to obtain the product 3 b, yield is 76percent. White solid

Reference： [1]Patent: CN109810069,2019,A .Location in patent: Paragraph 0091-0093

11
[ 456-14-4 ]
[ 1895-39-2 ]
[ 1613637-81-2 ]

Yield	Reaction Conditions	Operation in experiment
87%	With caesium carbonate; In acetonitrile; at 120℃; for 24h;	The reaction bottle by adding 1 b (4 mmol), two chlorofluorcarbons sodium acetate (4 mmol), cesium carbonate (8 mmol) and acetonitrile (10 ml), then in 120 C heating reaction 24 hours. After the reaction is finished using water quenching, and then the extraction of ethyl acetate, the combined organic phase after drying with anhydrous sodium sulfate, concentrated using petroleum ether and ethyl acetate mixed solvent of column chromatography to obtain the product 3 b, yield is 76%. White solid

Reference： [1]Patent: CN109810069,2019,A .Location in patent: Paragraph 0049-0051
[2]Organic and Biomolecular Chemistry,2019,vol. 17,p. 8071 - 8074

12
[ 1895-39-2 ]
[ 57297-29-7 ]
2,4-dicyclopropyl-1,3,5-triazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52%	With caesium carbonate; In acetonitrile; at 120℃; for 24h;	The reaction bottle by adding 1 b (4 mmol), two chlorofluorcarbons sodium acetate (4 mmol), cesium carbonate (8 mmol) and acetonitrile (10 ml), then in 120 C heating reaction 24 hours. After the reaction is finished using water quenching, and then the extraction of ethyl acetate, the combined organic phase after drying with anhydrous sodium sulfate, concentrated using petroleum ether and ethyl acetate mixed solvent of column chromatography to obtain the product 3 b, yield is 76%. White solid

Reference： [1]Patent: CN109810069,2019,A .Location in patent: Paragraph 0082-0084
[2]Organic and Biomolecular Chemistry,2019,vol. 17,p. 8071 - 8074

13
[ 456-14-4 ]
[ 1895-39-2 ]
[ 51721-68-7 ]
[ 1613637-81-2 ]
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3,5-triazine [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 8071 - 8074

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Technical Information

? Alkyl Halide Occurrence ? General Reactivity ? Grignard Reaction ? Heat of Combustion ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

Historical Records

Pharmaceutical Intermediates of
[ 1895-39-2 ]

Roflumilast Related Intermediates

[ 1243391-44-7 ]

3-(Cyclopropylmethoxy)-4-hydroxybenzoic acid

[ 151103-09-2 ]

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[ 99-50-3 ]

3,4-Dihydroxybenzoic acid

[ 25934-52-5 ]

3-(Cyclopropylmethoxy)-4-hydroxybenzaldehyde

[ 57009-12-8 ]

Methyl 3-acetyl-4-hydroxybenzoate

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P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 1895-39-2 ] {[proInfo.proName]}

Quality Control of [ 1895-39-2 ]

Related Doc. of [ 1895-39-2 ]

Product Details of [ 1895-39-2 ]

Calculated chemistry of [ 1895-39-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1895-39-2 ]

Application In Synthesis of [ 1895-39-2 ]

[ 1895-39-2 ] Synthesis Path-Upstream 1~2

[ 1895-39-2 ] Synthesis Path-Downstream 1~13

Technical Information

Pharmaceutical Intermediates of [ 1895-39-2 ]

Roflumilast Related Intermediates

Related Functional Groups of [ 1895-39-2 ]

Fluorinated Building Blocks

Aliphatic Chain Hydrocarbons

Chlorides

Carboxylic Acid Salts

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Pharmaceutical Intermediates of
[ 1895-39-2 ]

Related Functional Groups of
[ 1895-39-2 ]