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2-Cyanobenzyl bromide

2-Cyanobenzyl bromide structure

CAS No:
22115-41-9
Formula:
C8H6BrN
Chemical Name:
2-Cyanobenzyl bromide
Synonyms:
Benzonitrile,2-(bromomethyl)-;o-Tolunitrile,α-bromo-;2-(Bromomethyl)benzonitrile;o-Cyanobenzyl bromide;2-Cyanobenzyl bromide;α-Bromo-o-toluonitrile;o-(Bromomethyl)benzonitrile;α-Bromo-o-tolunitrile;α-Bromo-2-cyanotoluene;1-(Bromomethyl)-2-cyanobenzene;2-Cyano-α-bromotoluene;(2-Cyanophenyl)methyl bromide;2-Nitrilebenzyl bromide
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Description

White to light yellow crystal powder

2-Cyanobenzyl bromide Basic Attributes

Molecular Weight：

196.04

Exact Mass：

196.04

EC Number：

628-473-4

DSSTox ID：

DTXSID40176632

HScode：

2926909090

Characteristics

PSA：

23.8

XLogP3：

2.4

Appearance：

White to light yellow crystal powder

Density：

1.708 g/cm³

Melting Point：

70-71 °C

Boiling Point：

140-150 °C @ Press: 5 Torr

Flash Point：

113.8±20.4 °C

Refractive Index：

1.588

Vapor Pressure：

0.00961mmHg at 25°C

Safety Information

Packing level：

Hazard category：

Transport codes：

UN 3261 8/PG 2

wgk germany：

hazard class code：

R34

safety instructions：

S26-S36/37/39-S45-S28A

Marks：

C:Corrosive

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H314

GHS Classification：

|Danger|H302 (11.32%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501|Aggregated GHS information provided by 53 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-Cyanobenzyl bromide Use and Manufacturing

Azobisisobutyronitrile (AIBN, 29.25 mmol) is added to a solution of 2- methylbenzonitrile (325 mmol) and λ/-bromosuccinimide (NBS, 346 mmol) in carbontetrachloride (300 ml_). The reaction mixture is heated at 90 The synthesis procedure of (E)-2-(2-(1-phenyl-4, 5-dihydro-1H-pyrazol-3-yl)vinyl)benzonitrile (PY-oCN) was performed by the following steps (Fig. 3). At first 2-(bromomethyl)benzonitrile was synthesized also as an intermediate for the next pyrazoline derivative (PY-oCNCN). First 2-methylbenzonitrile (25 g, 0.21 mol) was dissolved in 150 cm

Computed Properties

Molecular Weight:196.04
XLogP3:2.4
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:194.96836
Monoisotopic Mass:194.96836
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Complexity:147
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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