[ CAS No. 1118-61-2 ] {[proInfo.proName]}

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Quality Control of [ 1118-61-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1118-61-2 ]

SDS Specification

Alternatived Products of [ 1118-61-2 ]

Product Details of [ 1118-61-2 ]

CAS No. :	1118-61-2	MDL No. :	MFCD00008071
Formula :	C₄H₆N₂	Boiling Point :	No data available
Linear Structure Formula :	CH₃C(NH₂)CHCN	InChI Key :	-
M.W :	82.10	Pubchem ID :	-
Synonyms :		Chemical Name :	3-Aminobut-2-enenitrile

Calculated chemistry of [ 1118-61-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.32
TPSA :	49.81 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.3
Solubility :	41.3 mg/ml ; 0.503 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	25.1 mg/ml ; 0.306 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.03
Solubility :	88.0 mg/ml ; 1.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Safety of [ 1118-61-2 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312+P330-P302+P352+P312-P333+P313-P405-P501	UN#:	3439
Hazard Statements:	H302-H311-H317	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1118-61-2 ]

* 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 [ 1118-61-2 ]
Downstream synthetic route of [ 1118-61-2 ]

[ 1118-61-2 ] Synthesis Path-Upstream 1~1

1
[ 1118-61-2 ]
[ 365-34-4 ]
[ 380238-10-8 ]

Yield	Reaction Conditions	Operation in experiment
73%	Stage #1: With hydrogenchloride In water for 12 h; Reflux Stage #2: With sodium hydroxide In water	General procedure: 3-aminocrotononitrile (48, 10 mmol) was added to a suspension of the appropriate arylhydrazine 49a-l (10 mmol) in 12M HCl-H₂O (12 mL, 1:3), and the resulting mixture was heated under reflux for 12 hours and then cooled and neutralized with 2.5M sodium hydroxide solution. The suspension was extracted with CH₂Cl₂ (3x30 mL). The organic phases were washed with brine (20 mL), dried and the solvent evaporated in vacuo. The residue oil was triturated with hexane to obtain a solid which was separated by filtration. Subsequent chromatography was performed where indicated.
60%	Stage #1: With hydrogenchloride In water at 100℃; for 18 h; Stage #2: With sodium hydroxide In water	2.789 g (15.83 mmol) of 2-(trifluoromethyl)-phenylhydrazine was prepared in 15 ml of IN hydrochloric acid and 1.378 g (16.781 mmol) of 3-aminocrotonic nitrile was added. The mixture was stirred for 18 h at 100⁰C. After cooling, the pH value of the mixture was adjusted with IN sodium hydroxide solution to pH > 12. It was extracted with dichloromethane three times. The combined organic phases were washed with saturated aqueous sodium chloride solution, dried over sodium sulfate and concentrated in a rotary evaporator at reduced pressure. The product was dried at high vacuum and purified by preparative HPLC (eluent: acetonitrile/water, gradient 20:80 -->90:10). We obtained 2.50O g (60percent of theor., purity 91percent according to HPLC) of the target compound.LC-MS (method 10): R, = 1.09 min; MS (EIpos): m/z = 242 [M+H]⁺.

Reference： [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 11, p. 3429 - 3445
[2] Patent: WO2010/20363, 2010, A1, . Location in patent: Page/Page column 136-137
[3] Journal of Combinatorial Chemistry, 2010, vol. 12, # 4, p. 510 - 517

[ 1118-61-2 ] Synthesis Path-Downstream 1~14

1
[ 1118-61-2 ]
[ 131774-72-6 ]
[ 103040-10-4 ]

Reference： [1]Zhurnal Prikladnoi Khimii,1958,vol. 31,p. 805;engl.Ausg.S.793

2
[ 1118-61-2 ]
[ 32064-67-8 ]
[ 141459-53-2 ]

Yield	Reaction Conditions	Operation in experiment
	In pentan-1-ol; for 20h;Heating / reflux;	To a solution of 16.4 g (0.2 mol) of 3-aminocrotononitrile in 100 cm3 of n-pentanol were added 19.4 g (0.22 mol) of tert-butylhydrazine. This solution was heated at reflux for 20 hours. The n-pentanol was subsequently distilled off under reduced pressure. A pale yellow solid was obtained, which was taken up in 100 cm3 of isopropyl ether at room temperature and filtered on a sinter funnel. After drying under vacuum at 40 C., 18 g of the expected product were obtained in the form of a pale yellow solid, the melting point of which was from 172 to 175 C.
	With triethylamine; In ethanol;Reflux;	Step (i): Preparation of l-(tert-Butyl)-3-methyl-lH-pyrazol-5-amineTo a mixture of 3-aminobut-2-enenitrile (60 g, 731 mmol) and tert-butylhydrazine (96 g, 731.1 mmol) in ethanol (35 ml), triethylamine (220 ml, 2195 mmol) was added. The mixture was refluxed for 12-16 h. The reaction mixture was then concentrated under reduced pressure. The concentrate was extracted with water (100 ml) and ethylacetate (700 ml). The organic layer was washed with brine and dried over Na2SC>4 and concentrated under reduced pressure to obtain the title product..Η ΝΜΡν (400 MHz, CDC13) δ 5.37 (s, 1H), 3.51 (bs, 2H), 2.14 (s, 3H), 1.61 (s, 9H). MS (m/z): 154 (M++l, 100%).

Reference： [1]Journal of Heterocyclic Chemistry,1994,vol. 31,p. 1477 - 1480
[2]Patent: US6338741,2002,B1 .Location in patent: Page column 21
[3]Journal of Combinatorial Chemistry,2010,vol. 12,p. 510 - 517
[4]Patent: WO2013/46045,2013,A1 .Location in patent: Page/Page column 21

3
[ 1118-61-2 ]
[ 720-94-5 ]
3-cyano-2-methyl-6-(4-methylphenyl)-4-trifluoromethylpyridine [ No CAS ]

Reference： [1]Synthesis,1997,p. 1321 - 1324

4
[ 17115-51-4 ]
[ 1118-61-2 ]
[ 77771-02-9 ]
7-(3-bromo-4-fluoro-phenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydro-1<i>H</i>-1λ⁶-thieno[3,2-<i>b</i>]pyridine-6-carbonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 3163 - 3179

5
[ 1118-61-2 ]
[ 6971-45-5 ]
[ 91331-85-0 ]

Yield	Reaction Conditions	Operation in experiment
95%		2.000 g (11.453 mmol) of <strong>[6971-45-5]2-methoxyphenylhydrazine hydrochloride</strong> was put in 10 ml of IN hydrochloric acid and 0.997 g (12.140 mmol) of 3-aminocrotonic nitrile was added. The mixture was stirred for 18 h at 1000C. After cooling, the pH value of the mixture was adjusted with IN sodium hydroxide solution to pH > 12. It was extracted with dichloromethane three times. The combined organic phases were washed with saturated aqueous sodium chloride solution, dried over sodium sulfate and concentrated in a rotary evaporator at reduced pressure. The product was dried under high vacuum. We obtained 2.430 g (purity according to LC-MS 91%, 95% of theor.) of the target compound.LC-MS (method 3): R, = 0.31 min; MS (EIpos): m/z = 204 [M+H]+.
86%		IM07: 2-(2-Methoxy-phenyl)-5-methyl-2H-pyrazol-3-ylamineTo a solution of (2-methoxy-phenyl)-hydrazine HCl salt (10.0 g, 57.3 mmol) in concentrated aqueous HCl (50 mL) was added 3-amino-but-2-enenitrile (5.0 g, 60.9 mmol) at room temperature. The reaction temperature was increased to 100 C. and the mixture was stirred at this temperature for 18 h. The reaction mixture was cooled to room temperature and then poured into ice-cold 2N NaOH solution (200 mL). The resulting mixture was filtered. The remanens was washed with water (200 mL) and dried in vacuo to give the title compound as an off-white solid (10.0 g, 86%). 1H NMR (DMSO-d6, 400 MHz) delta 7.39-7.35 (1H, m), 7.24-7.22 (1H, m), 7.17-7.15 (1H, m), 7.03-6.99 (1H, m), 5.21 (1H, s), 4.76 (2H, s), 3.78 (3H, s), 2.02 (3H, s).
86%	With hydrogenchloride; at 20 - 100℃; for 18h;	General procedure: To a solution of (2-methoxy-phenyl)-hydrazine HCI salt (10.0 g, 57.3 mmol) in concentrated aqueous HCI (50 mL) was added 3-amino-but-2-enenitrile (5.0 g, 60.9 mmol) at room tem- perature. The reaction temperature was increased to 100 C and the mixture was stirred at this temperature for 18 h. The reaction mixture was cooled to room temperature and then poured into ice-cold 2N NaOH solution (200 mL). The resulting mixture was filtered. The re- manens was washed with water (200 mL) and dried in vacuo to give the title compound as an off-white solid (10.0 g, 86 %). 1 H NMR (DMSO-d6, 400 MHz) delta 7.39-7.35 (1 H, m), 7.24-7.22 (1 H, m), 7.17-7.15 (1 H, m), 7.03-6.99 (1 H, m), 5.21 (1 H, s), 4.76 (2H, s), 3.78 (3H, s), 2.02 (3H, s).

Reference： [1]Patent: WO2010/20363,2010,A1 .Location in patent: Page/Page column 89
[2]Patent: US2013/5743,2013,A1 .Location in patent: Page/Page column 13
[3]Patent: WO2013/4617,2013,A1 .Location in patent: Page/Page column 31
[4]Chemical and Pharmaceutical Bulletin,2004,vol. 52,p. 1098 - 1104

6
[ 178686-24-3 ]
[ 1118-61-2 ]
[ 57641-89-1 ]
4-(3-ethoxy-4-hydroxy-5-nitro-phenyl)-2-methyl-5-oxo-7-propyl-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; for 17.0h;Heating / reflux;	(b). 4-(3-Ethoxy-4-hvdroxy-5-nitro-phenviy2-methyl-5-oxo-7-propyl-l,4,5, 6,7,8- hexahydro-quinoline-3 -carbonitrileA mixture of <strong>[178686-24-3]3-ethoxy-4-hydroxy-5-nitro-benzaldehyde</strong> (1.5 g), 3-aminocrotonitrile (584 mg) and 5-propylcyclohexane-l,3-dione (1.09 g) in ethanol (60 ml) was heated at reflux for 17 h. The mixture was concentrated in vacuo. The residue was purified by chromatography on silicagel in heptane/ethyl acetate 1/0 - > 0/1 (v/v) as eluent. EPO <DP n="43"/>Yield: 1.3 g. MS-ESI: [M+H]+ = 412.3

Reference： [1]Patent: WO2006/117370,2006,A1 .Location in patent: Page/Page column 41-42

7
[ 1118-61-2 ]
[ 823-85-8 ]
[ 76606-39-8 ]

Yield	Reaction Conditions	Operation in experiment
69%		General procedure: In a 2-5mL microwave vial containing a stir bar, 3-aminocrotonitrile (164 mg, 2mmol) and 5 mL of 1M HCl were combined with stirring to give a 0.4 M solution of starting material. Next, phenylhydrazine (216 mg, 2 mmol) was added to the solution. The microwave vial was then sealed with an aluminum cap and irradiated in the microwave reactor at 150 C for 10 m with the absorbance set to “very high.” After cooling, the orange sludge-containing heterogeneous solution was basified with 10% NaOH and was sonicated for 5 m to produce a visible solid precipitate. The precipitate was filtered, washed twice with D.I. water, and then dried to yield the product as a light orange solid (292 mg, 84% yield). For compounds that do not readily precipitate, the product can be isolated by extracting the basic aqueous layer 3x with dichloromethane (DCM). The combined organic layers are dried over magnesium sulfate, filtered and evaporated under reduced pressure to obtain the product.
	With hydrogenchloride; In water;	5-Amino-1-(4-fluorophenyl)-3-methyl-pyrazole 4-Fluorophenylhydrazine HCl (60.0 g.) 175 ml. water, 70 ml. concentrated hydrochloric acid and 28.8 g. 3-amino-2-butene nitrile were refluxed one hour. The solution was cooled and made basic with concentrated ammonia. The solid was filtered and crystallized from ether to get 51.05 g. product, mp 108-110, which was converted to the HCl salt mp 227-229 Analyzed for C10 H10 FN3.HCl: Theoretical; C=52.76, H=4.87, N=18.47 Found; C=52.96, H=4.87, N=18.36
	With hydrogenchloride; In water;	5-Amino-1-(4-fluorophenyl)-3-methyl-pyrazole 4-Fluorophenylhydrazine HCl (60.0 g.) 175 ml. water, 70 ml. concentrated hydrochloric acid and 28.8 g. 3-amino-2-butene nitrile were refluxed one hour. The solution was cooled and made basic with concentrated ammonia. The solid was filtered and crystallized from ether to get 51.05 g. product, mp 108-110, which was converted to the HCl salt mp 227-229 Analyzed for C10 H10 FN3 ·HCl: Theoretical; C=52.76, H=4.87, N=18.47. Found; C=52.96, H=4.87, N=18.36.

Reference： [1]Tetrahedron Letters,2019,vol. 60,p. 72 - 74
[2]Patent: US4226773,1980,A
[3]Patent: US4234594,1980,A

8
[ 1118-61-2 ]
[ 7400-27-3 ]
[ 141459-53-2 ]

Yield	Reaction Conditions	Operation in experiment
92%	With sodium hydroxide; In water; at 90℃; for 18h;	Intermediate P : 1 -tert-Butyl-3-methyl-1 H-pyrazol-5-amine tert- Butylhydrazine hydrochloride (15.2 g, 122 mmol) was added to the aqueous solution of sodium hydroxide (60 mL, 2M, 122 mmol) and stirred until dissolution of a solid. To the mixture 3-aminobut-2-enenitrile (10 g, 122 mmol) was added. The reaction mixture was stirred while heating at 90C for 18 hours, then cooled to room temperature and extracted with dichloromethane (3 χ 50 mL). Organic layers were combined, washed with brine, dried (Na2S04) and concentrated under reduced pressure to obtain title product as a white, amorphous solid with the yield of 92% (17.2 g, 1 12 mmol). 1H NMR (500 MHz, CDCl3) δ 7.25 (t, J=8.3 Hz, 1 H), 6.50 (d, J=8.3 Hz, 2H), 3.88 (s, 6H).

Reference： [1]Patent: WO2014/20531,2014,A1 .Location in patent: Page/Page column 14
[2]Organic Syntheses,2012,vol. 89,p. 537 - 548
[3]Organic Process Research and Development,2012,vol. 16,p. 70 - 81
[4]ACS Chemical Neuroscience,2017,vol. 8,p. 1873 - 1879

9
[ 1118-61-2 ]
[ 16732-66-4 ]
[ 1155573-56-0 ]

Yield	Reaction Conditions	Operation in experiment
76%		General procedure: 3-aminocrotononitrile (48, 10 mmol) was added to a suspension of the appropriate arylhydrazine 49a-l (10 mmol) in 12M HCl-H2O (12 mL, 1:3), and the resulting mixture was heated under reflux for 12 hours and then cooled and neutralized with 2.5M sodium hydroxide solution. The suspension was extracted with CH2Cl2 (3x30 mL). The organic phases were washed with brine (20 mL), dried and the solvent evaporated in vacuo. The residue oil was triturated with hexane to obtain a solid which was separated by filtration. Subsequent chromatography was performed where indicated.

Reference： [1]Bioorganic and Medicinal Chemistry,2012,vol. 20,p. 3429 - 3445

10
[ 2257-52-5 ]
[ 1118-61-2 ]
[ 1124-16-9 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; at 20℃;Reflux;	Intermediate 23-Methyl-l-(l-methylethyl)-6-oxo-6,7-dihydro-lH-pyrazolo[3,4-6]pyridine-4- carboxylic acidStep 1:3-Methyl-l-(l-methylethyl)-lH-pyrazol-5-amine3-Amino-2-butenenitrile (33.3 g, 0.41 mol) and ethanol (170 mL) were combined and stirred at room temperature for 30 min., after which time isopropylhydrazine (50 g, 0.67 mol) was added at once. After stirring at room temperature for 5 min., the contents were then heated at reflux for 10 h. After cooling to room temperature, the mixture was concentrated in vacuo to give the desired product (85 g) which was used in the next step directly. 1H NMR (400 MHz, DMSO-d6) ? ppm 1.21 (d, 6 H, J =6.4 Hz), 1.94 (s, 3H), 4.21 (m, 1H), 4.93 (s, 2H), 5.02 (s, 1H).

Reference： [1]Patent: WO2013/39988,2013,A1 .Location in patent: Page/Page column 46

11
[ 1118-61-2 ]
[ 80370-42-9 ]
[ 106944-54-1 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 4889 - 4905

12
[ 1118-61-2 ]
[ 371-14-2 ]
[ 76606-39-8 ]

Yield	Reaction Conditions	Operation in experiment
75%	With hydrogenchloride; In water; for 0.416667h;Heating;	General procedure: To a solution of the corresponding arylhydrazine (1a-e) (10 mmol) in concentrated hydrochloric acid (5 mL), 820 mg of 3-aminocrotonitrile (2) (10 mmol) was added with magnetic stirring. The mixture was left to react for 10 minutes and then more HCl was added (5 mL) while heating for 15 additional minutes. After completion of the reaction, a yellow solution was obtained which was then cooled by addition of crushed ice and neutralized with concentrated ammonium hydroxide. Finally, the formed precipitate corresponding to aminopyrazoles 3a-e, was vacuum filtered and washed with cold water.

Reference： [1]Synthetic Communications,2019,vol. 49,p. 367 - 376
[2]ACS Combinatorial Science,2016,vol. 18,p. 262 - 270
[3]European Journal of Organic Chemistry,2020,vol. 2020,p. 2956 - 2961

13
[ 1118-61-2 ]
[ 70629-60-6 ]
[ 1124-16-9 ]

Reference： [1]ACS Chemical Neuroscience,2017,vol. 8,p. 1873 - 1879

14
[ 1118-61-2 ]
[ 2243-58-5 ]
[ 92166-17-1 ]

Yield	Reaction Conditions	Operation in experiment
66%		General procedure: In a 2-5mL microwave vial containing a stir bar, 3-aminocrotonitrile (164 mg, 2mmol) and 5 mL of 1M HCl were combined with stirring to give a 0.4 M solution of starting material. Next, phenylhydrazine (216 mg, 2 mmol) was added to the solution. The microwave vial was then sealed with an aluminum cap and irradiated in the microwave reactor at 150 C for 10 m with the absorbance set to ?very high.? After cooling, the orange sludge-containing heterogeneous solution was basified with 10% NaOH and was sonicated for 5 m to produce a visible solid precipitate. The precipitate was filtered, washed twice with D.I. water, and then dried to yield the product as a light orange solid (292 mg, 84% yield). For compounds that do not readily precipitate, the product can be isolated by extracting the basic aqueous layer 3x with dichloromethane (DCM). The combined organic layers are dried over magnesium sulfate, filtered and evaporated under reduced pressure to obtain the product.

Reference： [1]Tetrahedron Letters,2019,vol. 60,p. 72 - 74

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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. 1118-61-2 ] {[proInfo.proName]}

Quality Control of [ 1118-61-2 ]

Related Doc. of [ 1118-61-2 ]

Product Details of [ 1118-61-2 ]

Calculated chemistry of [ 1118-61-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1118-61-2 ]

Application In Synthesis of [ 1118-61-2 ]

[ 1118-61-2 ] Synthesis Path-Upstream 1~1

[ 1118-61-2 ] Synthesis Path-Downstream 1~14

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry