2-Cyanobenzyl bromide

C₈H₆BrNCAS 22115-41-9196.05 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile

Properties

Molecular formula: C₈H₆BrN
Molar mass: 196.05 g/mol
Exact mass: 194.9684 Da
Density: 1.71 g/mL
Melting point: 70–71 °C
Boiling point: 140–150 °C (at 5 Torr)
logP: 2.45Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed11.1% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 54 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number

22115-41-9

SMILES

N#Cc1ccccc1CBr

InChIKey

QGXNHCXKWFNKCG-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

12 names

Benzonitrile, 2-(bromomethyl)-
o-Tolunitrile, α-bromo-
2-(Bromomethyl)benzonitrile
o-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

Work with 2-Cyanobenzyl bromide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Ethylbenzonitrile34136-59-957 % similar 2-Cyanobenzeneacetonitrile3759-28-257 % similar 2-Cyanobenzyl chloride612-13-557 % similar Xylylene dibromide91-13-457 % similar 2-Cyano-5-fluorobenzyl bromide421552-12-756 % similar 2-Bromobenzyl bromide3433-80-554 % similar 2-(Bromomethyl)-3-chlorobenzonitrile77533-18-753 % similar Phthalonitrile91-15-652 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromoindole10075-50-0 3-Bromoindole1484-27-1 5-Bromo-2-methylbenzonitrile156001-51-3 (4-Bromophenyl)acetonitrile16532-79-9 4-Cyanobenzyl bromide17201-43-3 (2-Bromophenyl)acetonitrile19472-74-3 3-Cyanobenzyl bromide28188-41-2 (3-Bromophenyl)acetonitrile31938-07-5

Elsewhere

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