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5-Bromo-2-methylbenzonitrile

5-Bromo-2-methylbenzonitrile structure

CAS No:
156001-51-3
Formula:
C8H6BrN
Chemical Name:
5-Bromo-2-methylbenzonitrile
Synonyms:
Benzonitrile,5-bromo-2-methyl-;5-Bromo-2-methylbenzonitrile;3-Bromo-6-methylbenzonitrile
Categories:
Chemical Reagents > Organic Reagents

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5-Bromo-2-methylbenzonitrile Basic Attributes

Molecular Weight：

196.04

Exact Mass：

196.04

DSSTox ID：

DTXSID00514551

HScode：

2926909090

Characteristics

PSA：

23.8

XLogP3：

2.7

Density：

1.51

Melting Point：

50 °C

Boiling Point：

251℃

Flash Point：

110 °C

Refractive Index：

1.591

Storage Conditions：

Room temperature.

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

UN 3439 6.1/PG III

wgk germany：

hazard class code：

Marks：

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

GHS Classification：

|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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5-BROMO-2-METHYLBENZONITRILE

CAS No.: 156001-51-3

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Guide of 5-Bromo-2-methylbenzonitrile

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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5-Bromo-2-methylbenzonitrile

SDS

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