5-Bromo-2-methylbenzonitrile
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5-Bromo-2-methylbenzonitrile
structure -
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CAS No:
156001-51-3
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Formula:
C8H6BrN
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Chemical Name:
5-Bromo-2-methylbenzonitrile
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Synonyms:
Benzonitrile,5-bromo-2-methyl-;5-Bromo-2-methylbenzonitrile;3-Bromo-6-methylbenzonitrile
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CAS No:
Safety Information
III
6.1
UN 3439 6.1/PG III
3
22
Xn
P264, P270, P301+P312, P330, P501
H302
|Warning|H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory.
5-Bromo-2-methylbenzonitrile Use and Manufacturing
Step 3: 5-Bromo-2-methylbenzonitrile: Conc. sulfuric acid (60 mL) is added to sodium nitrite (5.75 g, 83.4 mmol). The temperature rises to 70°C and solution is effected. After cooling to 20-40°C, the above solution is added dropwise to a mechanically stirred solution of 5-amino- 2-methylbenzonitrile (10.0 g, 75.8 mmol) in acetic acid (150 mL). The temperature is maintained at 20-40°C throughout the addition. The reaction mixture is cooled to 16-20°C and a solution of cuprous bromide (24 g, 167 mmol) in conc. hydrobromic acid (150 mL) is added keeping the temperature between 16-20°C. After 45 min, the reaction mixture is poured onto ice (500 g) and the solids are collected by filtration then dissolved in dichloromethane (600 mL), washed with brine, dried, filtered and concentrated to give 5-bromo-2-methylbenzonitrile (see also, Dressler, J. et al. EP 0 594 019) (11.5 g, 77percent) as a brown solid. Example 22 5-Bromo-2-methylbenzonitrileWater (13.5 mL), HBr (74percent, 14.4 mL) and 5-amino-2-methylbenzonitrile (2.0 g, 15.1 mmol) dissolved in water (24 mL) was added to a flask and heated to 50° C for for 20 min. Then the mixture was cooled to 0-5
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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