2-Bromo-3-methylbenzonitrile

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2-Bromo-3-methylbenzonitrile Basic information
Product Name:2-Bromo-3-methylbenzonitrile
Synonyms:Benzonitrile, 2-bromo-3-methyl-;2-BroMo-3-Methylbenzonitrile 97%;2-Bromo-3-methylbenzonitrile;2-bromo-3-methylbenzenemethylnitrile;2-Bromo-3-Methylbenzonitrile NO;2-Bromo-3-methylbenzonitrile
CAS:263159-64-4
MF:C8H6BrN
MW:196.04
EINECS:
Product Categories:Aromatic Nitriles;Bromine Compounds;C8 to C9;Cyanides/Nitriles;Nitrogen Compounds
Mol File:263159-64-4.mol
2-Bromo-3-methylbenzonitrile Structure
2-Bromo-3-methylbenzonitrile Chemical Properties
Melting point 67-71 °C
Boiling point 286.8±28.0 °C(Predicted)
density 1.51±0.1 g/cm3(Predicted)
storage temp. Inert atmosphere,Room Temperature
form powder
AppearanceWhite to off-white Solid
InChI1S/C8H6BrN/c1-6-3-2-4-7(5-10)8(6)9/h2-4H,1H3
InChIKeyRNHZLKDKPMISMY-UHFFFAOYSA-N
SMILESCc1cccc(C#N)c1Br
Safety Information
Hazard Codes Xn
Risk Statements 22
WGK Germany 3
HazardClass IRRITANT
HS Code 2926907090
Storage Class11 - Combustible Solids
Hazard ClassificationsAcute Tox. 4 Oral
MSDS Information
2-Bromo-3-methylbenzonitrile Usage And Synthesis
Synthesis
2-BROMO-3-METHYLBENZAMIDE

101421-85-6

2-BROMO-3-METHYLBENZONITRILE

263159-64-4

Step 2: To a solution of 2-bromo-3-methylbenzamide (12 g, 56.1 mmol) in N,N-dimethylformamide (DMF, 100 mL) was slowly added a solution of cyanuric chloride (15.47 g, 84.1 mmol) in DMF (50 mL) at 0 °C and under nitrogen protection. After addition, the reaction mixture was brought to room temperature and stirred overnight. Thin layer chromatography (TLC, unfolding agent: petroleum ether/ethyl acetate = 1:1) was monitored to show complete reaction. The reaction mixture was poured into water (500 mL) and extracted with ethyl acetate (EtOAc, 200 mL x 2). The organic phases were combined and washed sequentially with saturated aqueous sodium carbonate (200 mL × 2), saturated saline (200 mL × 4), dried over anhydrous sodium sulfate, and concentrated under reduced pressure to afford 2-bromo-3-methylbenzonitrile (11 g, 100% yield) as an off-white solid.1H NMR (400 MHz, CDCl3): δ 7.51-7.45 (m, 2H), 7.33 -7.29 (m, 1H), 2.47 (s, 3H).

References[1] Patent: WO2013/132376, 2013, A1. Location in patent: Page/Page column 226
[2] Organic Letters, 2018, vol. 20, # 3, p. 728 - 731
[3] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 2, p. 644 - 651
[4] Patent: WO2011/22337, 2011, A1. Location in patent: Page/Page column 73-74
2-Bromo-3-methylbenzonitrile Preparation Products And Raw materials
Raw materials2-Bromo-3-methylbenzamide-->Cyanuric chloride-->N,N-Dimethylformamide
Preparation Products2-bromo-3-(bromomethyl)benzonitrile
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