2-BROMO-3-METHYLBENZONITRILE
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2-BROMO-3-METHYLBENZONITRILE
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CAS No:
263159-64-4
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Formula:
C8H6BrN
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Chemical Name:
2-BROMO-3-METHYLBENZONITRILE
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Synonyms:
2-Bromo-3-methylbenzonitrile;2-Bromo-3-cyanotoluene;cyanobromotoluene;ACMC-20ao2w;2-bromo-methyl-benzonitrile;SCHEMBL1233144;Benzonitrile,2-bromo-3-methyl-;CTK4F7617;DTXSID70573054;Benzonitrile, 2-bromo-3-methyl-
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CAS No:
Safety Information
IRRITANT
NONH for all modes of transport
3
22
Xn
P305 + P351 + P338
H302-H319
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-BROMO-3-METHYLBENZONITRILE Use and Manufacturing
Step 2: To a solution of compound 248 (12 g, 56.1 mmol) in DMF (100 mL) was added a solution of cyanuric chloride (15.47 g, 84.1 mol) in DMF (50 mL) at 0 °C under a nitrogen atmosphere. After the addition, the mixture was stirred at room temperature overnight. TLC (petroleum ether / EtOAc = 1 :1 ) showed the reaction was completed. The mixture was poured into water (500 mL) and extracted with EtOAc (200 mL x 2). The combined organic layers were washed with saturated aqueous NaGeneral procedure: To 2-bromo-3-methylbenzoic acid (21, 159 g, 739 mmol) in dichloromethane (1000 mL) was added triethylamine (TEA, 119.7 mL, 813 mmol, 1.1 equiv) followed by iso-butyl chloroformate (101.5 mL, 813 mmol, 1.1 equiv) in dichloromethane (DCM, 200 mL) at 0 °C over 10 min. Concentrated ammonia water (323 mL) was then added at 0 °C over 2 min. The reaction mixture was poured into water (200 mL), cooled to rt and filtered. The solid was washed with water (2 .x. 300 mL), 0.5 N HCl (2 .x. 150 mL) and dried to give the amide as a solid (120 g, yield 76percent). To the solution of the amide obtained (50 g, 233.6 mmol) in DMF (300 mL) was added 2, 4, 6-trichloro-1, 3, 5-triazine (64.6 g, 350.4 mmol, 1.5 equiv) dropwise at 0 °C and the reaction was stirred at rt overnight. To the reaction was added 600 mL of water and the reaction was stirred for 30 min. All insoluble was removed by filtration and the solid was triturated with ethyl acetate (EA, 3 .x. 100 mL) for 40 min and filtered. The filtrate was washed with saturated sodium carbonate (3 .x. 200 mL), saturated sodium chloride (200 mL) and dried over anhydrous sodium sulfate.The solvent was removed under reduced pressure to give 22 as a solid (42 g, yield 87.3percent). To a solution of 22 (20 g, 102.2 mmol, 1 equiv) in CCl
Computed Properties
Molecular Weight:196.04
XLogP3:2.7
Hydrogen Bond Acceptor Count:1
Exact Mass:194.96836
Monoisotopic Mass:194.96836
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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