[ CAS No. 121-91-5 ] {[proInfo.proName]}

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Quality Control of [ 121-91-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 121-91-5 ]

SDS Specification

Alternatived Products of [ 121-91-5 ]

Product Details of [ 121-91-5 ]

CAS No. :	121-91-5	MDL No. :	MFCD00002516
Formula :	C₈H₆O₄	Boiling Point :	-
Linear Structure Formula :	(C₆H₄)(CO₂H)₂	InChI Key :	QQVIHTHCMHWDBS-UHFFFAOYSA-N
M.W :	166.13	Pubchem ID :	8496
Synonyms :

Calculated chemistry of [ 121-91-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.36
TPSA :	74.6 ?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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	1.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.17 mg/ml ; 0.00702 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.24 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	12.1 mg/ml ; 0.0729 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

Safety of [ 121-91-5 ]

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

Application In Synthesis of [ 121-91-5 ]

* 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 [ 121-91-5 ]
Downstream synthetic route of [ 121-91-5 ]

[ 121-91-5 ] Synthesis Path-Upstream 1~2

1
[ 121-91-5 ]
[ 95-54-5 ]
[ 29914-81-6 ]

Yield	Reaction Conditions	Operation in experiment
57%	at 190℃; for 24 h;	Isophthalic acid (1.130 g, 6.8 mmol) and 1,2-diaminobenzene (1.417 g, 13.1 mmol) were dissolved in 20 mL of polyphosphoric acid. The stirred mixture was maintained at 190 °C for 24 h. The solution was allowed to cool at room temperature (20 – 25 °C) and slowly stirred in 50 mL of ice. The reaction mixture was neutralized with NaOH and the precipitate was filtered out and washed with cold water. The solid was recrystallized from methanol to yield a white-off solid (1.06 g, yield 57percent, mp 183-186 °C). 1H NMR (DMSO-d6, 400 MHz): 13.16 (s, 2H, Hc), 9.06 (t, 4Jf-d = 1.6 Hz, 1H, Hf), 8.26 (dd, 4Jd-f = 1.6 Hz, 3Jd-e = 7.8 Hz, 2H, Hd), 7.74 (t, 3Je-d = 7.8 Hz, 1H, He), 7.69 (bs, 2H, Hb’), 7.58 (bs, 2H, Hb), 7.24 (d, 3Ja-b = 4.3 Hz, 4H, HaHa’). 13C NMR (DMSO-d6, 100 MHz): 125.3 (Cf), 128.0 (Cd), 130.2 (Ce), 119.5-112.1 (Cb), 123.3-122.4 (Ca). HRMS-ESI (m/z): calcd for [BBB+H]+ C20H15N4, 311.1291; found, 311.1294 (error: 1 ppm).

Reference： [1] Organometallics, 2013, vol. 32, # 6, p. 1807 - 1814
[2] Asian Journal of Chemistry, 2013, vol. 25, # 7, p. 4013 - 4016
[3] Indian Journal of Chemistry, Section A: Inorganic, Bio-inorganic, Physical, Theoretical & Analytical Chemistry, 1993, vol. 32, # 1-3, p. 33 - 38
[4] Journal of Materials Chemistry, 2012, vol. 22, # 42, p. 22496 - 22500,5
[5] Journal of the American Chemical Society, 1992, vol. 114, # 11, p. 4230 - 4237
[6] Tetrahedron Letters, 2015, vol. 56, # 45, p. 6177 - 6182
[7] Organic and Biomolecular Chemistry, 2016, vol. 14, # 35, p. 8232 - 8236
[8] Chemistry - A European Journal, 2012, vol. 18, # 7, p. 1961 - 1968
[9] RSC Advances, 2015, vol. 5, # 109, p. 90001 - 90009
[10] Journal of Materials Chemistry C, 2018, vol. 6, # 31, p. 8495 - 8501

2
[ 121-91-5 ]
[ 61266-70-4 ]

Reference： [1] Tetrahedron Letters, 1980, vol. 21, p. 3051 - 3054
[2] Gmelin Handbuch, Gmelin Handbook: Sn: Org.Comp.12, 1.4.1.1.1.5.2.1.7, page 69 - 97,

[ 121-91-5 ] Synthesis Path-Downstream 1~16

1
[ 67-56-1 ]
[ 121-91-5 ]
[ 62638-06-6 ]

Reference： [1]Journal of Organic Chemistry,1971,vol. 36,p. 924 - 928

2
[ 121-91-5 ]
[ 328-72-3 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1991,vol. 27,p. 108 - 112
Zhurnal Organicheskoi Khimii,1991,vol. 27,p. 125 - 129

3
[ 35099-89-9 ]
selenium [ No CAS ]
[ 121-91-5 ]
[ 569-51-7 ]

Reference： [1]Helvetica Chimica Acta,1936,vol. 19,p. 424,428

4
[ 52567-51-8 ]
selenium [ No CAS ]
[ 121-91-5 ]
[ 569-51-7 ]

Reference： [1]Helvetica Chimica Acta,1936,vol. 19,p. 424,428

5
[ 121-91-5 ]
[ 23351-91-9 ]

Yield	Reaction Conditions	Operation in experiment
86%	With sulfuric acid; bromine; silver sulfate; at 55℃; for 25h;	33.23 g (0.2 mol) of isophthalic acid and 37.42 g (0.12 mol) of silver sulphate are dissolved in 330 ml of sulphuric acid. 13.3 ml (0.26 mol) of bromine are then added over 1 h. The solution is heated at 55 C. for 24 h. The medium is then poured into ice, the insoluble material is filtered and taken up in ethyl acetate. The remaining solid is taken up in water and basified with a saturated aqueous sodium hydrogen carbonate solution. The insoluble material is filtered and the filtrate is acidified and then extracted with ethyl acetate. The organic phase is washed with water and then dried over magnesium sulphate and concentrated. [00640] White powder. m=42.1 g. Y=86%. m.p.=285-7 C. 1H NMR (DMSO): 8.40 (2H, s), 8.57 (1H, t), 13.76 (2H, COOH, s).
86.7%	With silver(II) sulfate; sulfuric acid; bromine; In water; at 60℃; for 32h;	A mixture of A (12.2 g, 73.5 mmol), Ag2SO4 (13.3 g, 43 mmol) and Br2 (5ml, 97 mmol) in conc. sulphuric acidwas stirred at 60C for 32 h. The excess of Br2 was removed by addition of saturated Na2S2O3 solution very slowly. Theresidue was poured into ice-water. The solids were isolated by filtration and given into a NaHCO3 solution. The AgBrwas then removed by filtration. The solution was acidified with concentrated hydrochloric acid to give white precipitates.The solid was filtered and washed with water several times to give the product as white solid 20.5g (Yield. 86.7%). 1HNMR(DMSO-d6): delta = 8.23 (d, 2H), 8.40 (t, 1H).
86.7%	With silver(II) sulfate; sulfuric acid; bromine; at 60℃; for 32h;	A mixture ofA (12.2 g, 73.5 mmol), Ag2SO4 (13.3g, 43 mmol) and Br2 (5 ml, 97 mmol) in conc. sulphuric acid was stirred at 60 C. for 32 h. The excess of Br2 was removed by addition of saturated Na2S2O3 solution very slowly. The residue was poured into ice-watet The solids were isolated by filtration and given into a NaHCO3 solution. The AgBr was then removed by filtration. The solution was acidified with concentrated hydrochloric acid to give white precipitates. The solid was filtered and washed with water several times to give the product as white solid 20.5 g (Yield. 86.7%). 1H-NMR (DMSO-d5): oe=8.23 (d, 2H), 8.40 (t, 1H).

20%	With N-Bromosuccinimide; sulfuric acid; at 60℃;	Into a 100-mL round-bottom flask, was placed a solution of isophthalic acid (10 g, 60 24 mmol, 1 00 equiv) in 980ZoH2SO4 (60 mL) This was followed by the addition of N-bromosuccimmide (12 80 g, 72 32 mmol, 1 20 equiv), in portions at 6O0C in 10 mm The resulting solution was stirred overnight at 6O0C in an oil bath The reaction was cooled to room temperature and then quenched by the addition of water/ice The solids were collected by filtration, and washed with 2x60 mL of hexane The solid was dried in an oven under reduced pressure The crude product was purified by re-crystallization from ethyl acetate to give 3 g (20%) of 5-bromoisophthalic acid as a white solid.
	With N-Bromosuccinimide; sulfuric acid; water; at 59.84℃; for 20h;Sealed tube;	5-Bromoisophthalic acid was prepared under the hydrothermal conditions. A mixture of isophthalic acid (16.6 mg, 0.1 mmol), H2SO4 (9.8 mg, 0.2mmol) and N-bromosuccinimide (NBS) (14.13 mg, 0.1 mmol), H2O (12 mL) was sealed into a 25 mL stainless steel reactor with a Teflon liner and heated at 333 K for 20 h. The reactor was then cooled slowly to room temperature and the solution filtered. Yellow block-shaped crystals were obtained from the filtrate after several days at room temperature.
13.2 g	With N-Bromosuccinimide; sulfuric acid; at 60℃; for 6h;	Isophthalic acid (II) (5 g, 60 mmol) was dissolved in concentrated sulfuric acid (30 mL) at room temperature and raised to 60 C. NBS (10.6 g, 60 mmol) was then added to the solution in three batches and 3 g was added every half hour. TLC followed the reaction. After the reaction was completed, the reaction solution was poured into ice (200 g) and precipitated as a white solid. Filtered, filtered with water (100 mL) and petroleum ether (50 mL). The solvent was evaporated to dryness using a rotary evaporator to give 13.2 g of 5-bromoisophthalic acid as a white solid in a yield of 90% and used directly in the next step.
12 g	With N-Bromosuccinimide; sulfuric acid; at 60℃; for 2h;	A (14.0 g, 0.084 mol) was dissolved in 40 mL cone. H2SO4 at 60 C under stirring. N-Bromosuccinimide (NBS, 16 g, 0.090 mol) was added to the reaction in portions over 1 hour and the mixture was stirred at 60 C for an additional hour. After the reaction was completed, the mixture was poured into 200 g crushed ice and stirred at room temperature for 1 hour. Light yellow solid was obtained by filtration and washed with DI water (100 mL). The crude product was recrystallized from ethyl acetate to give pure B (12 g, 59 % yield).

Reference： [1]Tetrahedron,2001,vol. 57,p. 5027 - 5038
[2]Tetrahedron Letters,2000,vol. 41,p. 1015 - 1018
[3]Journal of Organic Chemistry,2007,vol. 72,p. 5867 - 5869
[4]Patent: US6689922,2004,B1 .Location in patent: Page column 40-41
[5]Patent: EP2876112,2015,A1 .Location in patent: Paragraph 0163; 0164
[6]Patent: US2015/152123,2015,A1 .Location in patent: Paragraph 0156; 0157; 0158
[7]Chemical Communications,2015,vol. 51,p. 8508 - 8511
[8]Patent: WO2010/78449,2010,A2 .Location in patent: Page/Page column 310
[9]Asian Journal of Chemistry,2015,vol. 27,p. 3127 - 3128
[10]Patent: CN106831397,2017,A .Location in patent: Paragraph 0006; 0010
[11]Patent: WO2019/157013,2019,A1 .Location in patent: Page/Page column 39

6
[ 121-91-5 ]
[ 62638-06-6 ]

Reference： [1]Journal of the American Chemical Society,1980,vol. 102,p. 6862
[2]Journal of Organic Chemistry,1990,vol. 55,p. 3006 - 3007

7
[ 121-91-5 ]
[ 379711-35-0 ]
[ 379711-34-9 ]
[ 23351-91-9 ]

Yield	Reaction Conditions	Operation in experiment
0 - 4.9%; 0 - 23.5%; 11.9 - 80.1%	With sulfuric acid; sulfur trioxide; bromine; at 110 - 150℃; for 7 - 22h;	Into a 50 ml pressure and sealable glass tube, 1.66 g (10 mmol) of isophthalic acid, 6.00 g of 10 wt percent fuming sulfuric acid and 1.6 g (10 mmol) of bromine were charged, and the content was stirred at 130° C. for 22 hours. After the conclusion of the reaction, the content was cooled to room temperature, and placed in a beaker containing ice water to give a solid. The resulting solid was filtered off, washed with cooling, and further dried under reduced pressure to give 2.41 g (purity: 83.5percent) of a crude crystal of the aimed product (yield: 81.9percent). Then, the crystals were solved in 10 g of methanol at 60° C., cooled to room temperature, and thereafter filtered off to give 1.61 g (purity: 100percent) of a white crystal (yield of recrystallization: 80.1percent). This crystal was identified as 5-bromopisophthalic acid by MASS, 1H-NMR and melting point. EXAMPLES 2 TO 7 [0033] Procedures were carried out similarly to that of Example 1 except that the reaction temperature, the concentration of fuming sulfuric acid and the amount of bromine were changed. The results on the resulting monobromo products were shown in Table 1. [TABLE-US-00001] TABLE 1 Concentration of Fuming Quantitative Yield (percent) Ex. Sulfuric Acid Bromine Tempera- Time 4,5- 2,5- No. (wt percent)-(g) g(mmol) ture(° C.) (h.) 5BIP IP DBIP DBIP 2 10-6 1.6(10) 110 22 34.5 58.0 trace - 3 20-6 1.6(10) 110 22 48.6 43.2 trace - 4 30-6 1.6(10) 110 22 62.8 24.6 2.3 - 5 10-6 1.6(10) 150 22 77.0 4.1 8.0 - 6 20-6 1.6(10) 150 7 53.8 46.5 0.7 - 7 10-6 3.2(20) 150 7 79.1 6.4 5.8 trace IP: Isophthalic Acid, 5BIP:5-Bromoisophthalic Acid, 4,5-DBIP: 4,5-Dibromoisophthalic Acid 2,5-DBIP: 2,5-Dibromoisophthalic Acid EXAMPLE 8 [0034] Into a 50 ml pressure and sealable glass tube, 1.66 g (10 mmol) of isopthalic acid, 6.00 g of 30 wt percent fuming sulfuric acid and 1.6 g (10 mmol) of bromine were charged, and the content was stirred at 150° C. for 22 hours. After the conclusion of the reaction, the content was cooled to room temperature, and placed in a beaker containing ice water to give a solid. Then, the resulting solid was filtered off, washed with cooling, and further purified by column chromatography on silica gel (chloroform/methanol=6/1, v/v) to give 0.51 g (yield: 20.7percent) of 5-bromoisophthalic acid, 0.76 g (yield: 23.5percent) of 4,5-dibromoisophthalic acid and 0.07 g (yield: 2.1percent) of 2,5-dibromoisophthalic acid. These crystals were identified by MASS, 1H-NMR and melting point. EXAMPLES 9 TO 16 [0035] Procedures were carried out similarly to that of Example 8 except that the reaction temperature, the concentration of fuming sulfuric acid and the amount of bromine were changed. The results on the resulting monobromo and dibromo products were shown in Table 2. [TABLE-US-00002] TABLE 2 Concentration of Fuming Quantitative Yield (percent) Ex. Sulfuric Acid Bromine Tempera- Time 4,5- 2,5- No. (wt percent)-(g) g(mmol) ture(° C.) (h.) 5BIP IP DBIP DBIP 9 60-6 1.6(10) 110 22 45.0 1.4 18.7 1.0 10 20-6 1.6(10) 130 22 49.2 0.0 15.3 trace 11 30-6 1.6(10) 130 22 53.1 0.8 13.6 1.0 12 20-6 1.6(10) 150 22 43.1 0.0 20.0 0.8 13 20-6 3.2(20) 150 7 37.5 0.0 23.3 1.5 14 10-12 1.6(10) 150 7 47.0 0.6 18.1 1.2 15 20-12 1.6(10) 150 7 49.8 0.7 20.3 1.4 16 20-12 3.2(10) 150 7 11.9 0.0 26.2 4.9 IP: Isophthalic Acid, 5BIP:5-Bromoisophthalic Acid, 4,5-DBIP: 4,5-Dibromoisophthalic Acid 2,5-DBIP: 2,5-Dibromoisophthalic Acid

Reference： [1]Patent: US2004/15010,2004,A1 .Location in patent: Page 3-4
[2]Organic Process Research and Development,2002,vol. 6,p. 591 - 596

8
[ 1459-93-4 ]
dimethyl 2,5-dibromoisophthalate [ No CAS ]
[ 379711-35-0 ]
[ 379711-34-9 ]
[ 244768-63-6 ]
[ 121-91-5 ]
[ 51760-21-5 ]
[ 23351-91-9 ]

Yield	Reaction Conditions	Operation in experiment
0.9%; 4.9%; 7.2%; 0.2%; 19.6%; 7.0%; 50.4%	With sulfuric acid; sulfur trioxide; bromine; at 120℃; for 7h;	Into a 100 ml pressure and sealable glass tube, 9.70 g (50 mmol) of dimethyl isophthalate, 30.00 g of 10 wt percent fuming sulfuric acid and 10.40 g (100 mmol) of bromine were charged, and the content was stirred at 120° C. for 7 hours. After the conclusion of the reaction, the content was cooled to room temperature, and placed in a beaker containing ice water to give a solid. The resulting solid was filtered off, washed with cooling, and further dried under reduced pressure to give 11.95 g of a crude crystal of the aimed product (reaction yield: 50.4percent 5-bromoisophthalic acid, 19.6percent isophthalic acid, 4.9percent 2,5-dibromoisophthalic acid, 7.2percent 4,5-dibromoisophthalic acid, 7.0percent dimethyl 5-bromoisophthalate, 1.5percent dimethyl isophthalate, 0.9percent dimethyl 2,5-dibromoisophthalate and 0.2percent dimethyl 4,5-dibromoisophthalate). Then, dimethyl esters were derived from the crystal by heating and stirring it with 65.50 g (2.04 mol) of methanol and 1.75 g (30 mol percent) of sulfuric acid in an autoclave at 120° C. [0038] In succession, the esters were subjected to rectification to give 6.73 g (yield: 49.3percent, vacuum boiling point: 159° C./4.8mmHg) of aimed dimethyl 5-bromoisophthalate and 1.67 g (yield: 17.2percent, vacuum boiling point: 133° C./4.8mmHg) of dimethyl isophthalate corresponding to a raw material. The resulting crystals were identified as dimethyl 5-bromoisophthalate and 5-bromoisophthalic acid by MASS, 1H-NMR and melting point.

Reference： [1]Patent: US2004/15010,2004,A1 .Location in patent: Page 4

9
[ 126-33-0 ]
[ 121-91-5 ]
[ 506-77-4 ]
[ 626-17-5 ]

Yield	Reaction Conditions	Operation in experiment
91%		EXAMPLE 5 83 g isophthalic acid (0.5 mol) are added to 200 ml tetramethylene sulphone and heated to 210-220 C. At this temperature 61.5 g cyanogen chloride (1 mol) are added dropwise within 2 hours, the mixture is stirred for a further 15 minutes, filtered, allowed to cool, poured into water and the reaction product precipitated is filtered. Yield: 58 g isophthalic acid dinitrile (91% of theory), m.p.: 162 C. (from ethyl acetate).

Reference： [1]Patent: US4189580,1980,A

10
[ 7343-34-2 ]
[ 121-91-5 ]
[ 7732-18-5 ]
[ 5970-45-6 ]
[ 68-12-2 ]
([Zn₅(3,5-dimethyl-1H-1,2,4-triazole-H)3(isophthalic acid-2H)3(OH)]*N,N'-dimethylformamide*H₂O)n [ No CAS ]

Reference： [1]Dalton Transactions,2012,vol. 41,p. 4007 - 4011

11
[ 121-91-5 ]
[ 499-49-0 ]
aluminium(III) chloride hexahydrate [ No CAS ]
0.75C₈H₄O₄^(2-)*Al⁽³⁺⁾*HO^(1-)*0.25C₉H₆O₄^(2-) [ No CAS ]

Reference： [1]Dalton Transactions,2013,vol. 42,p. 4840 - 4847

12
[ 121-91-5 ]
aluminium(III) chloride hexahydrate [ No CAS ]
[ 23351-91-9 ]
[ 7732-18-5 ]
[ 68-12-2 ]
AlOH(1,3-benzenedicarboxylate)0.8(5-bromo-1,3-benzenedicarboxylate)0.2 [ No CAS ]

Reference： [1]Dalton Transactions,2013,vol. 42,p. 4840 - 4847

13
cobalt(II) nitrate hexahydrate [ No CAS ]
[ 121-91-5 ]
[ 1258859-29-8 ]
[ 75-05-8 ]
[Co₂(tetrakis[4-(1-imidazolyl)phenyl]methane)(benzene-1,3-dicarboxylic acid(-2H))₂]*0.5CH₃CN [ No CAS ]

Reference： [1]European Journal of Inorganic Chemistry,2015,vol. 2015,p. 1981 - 1988

14
cobalt(II) nitrate hexahydrate [ No CAS ]
zinc(II) nitrate hexahydrate [ No CAS ]
[ 121-91-5 ]
[ 1258859-29-8 ]
1.95Zn⁽²⁺⁾*0.05Co⁽²⁺⁾*C₃₇H₂₈N₈*2C₈H₄O₄^(2-) [ No CAS ]

Reference： [1]European Journal of Inorganic Chemistry,2015,vol. 2015,p. 1981 - 1988

15
cobalt(II) nitrate hexahydrate [ No CAS ]
zinc(II) nitrate hexahydrate [ No CAS ]
[ 121-91-5 ]
[ 1258859-29-8 ]
1.54Zn⁽²⁺⁾*C₃₇H₂₈N₈*2C₈H₄O₄^(2-)*0.46Co⁽²⁺⁾*H₂O [ No CAS ]

Reference： [1]European Journal of Inorganic Chemistry,2015,vol. 2015,p. 1981 - 1988

16
[ 121-91-5 ]
[ 7732-18-5 ]
[ 112881-51-3 ]
[ 7646-85-7 ]
[Zn(4′-(4-pyridyl)2,2′:6′,2″-terpyridine)(1,3-benzenedicarboxylate)]·3H₂O [ No CAS ]

Reference： [1]CrystEngComm,2017,vol. 19,p. 6259 - 6262

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Technical Information

? Arndt-Eistert Homologation ? Hunsdiecker-Borodin Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

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P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
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. 121-91-5 ] {[proInfo.proName]}

Quality Control of [ 121-91-5 ]

Related Doc. of [ 121-91-5 ]

Product Details of [ 121-91-5 ]

Calculated chemistry of [ 121-91-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 121-91-5 ]

Application In Synthesis of [ 121-91-5 ]

[ 121-91-5 ] Synthesis Path-Upstream 1~2

[ 121-91-5 ] Synthesis Path-Downstream 1~16

Technical Information

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

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