4-Cyanobenzyl bromide

C₈H₆BrNCAS 17201-43-3196.05 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
Melting point: 113–115 °C
Boiling point: 135–137 °C (at 0.6 Torr)
logP: 2.45Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage98.8% of notifiers
H318 Causes serious eye damage35.3% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled88.2% of notifiers

Aggregated from 85 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P264, P264+P265, P271, P280, P284, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P342+P316, P363, P403, P405, P501

Identifiers

CAS number

17201-43-3

SMILES

N#Cc1ccc(CBr)cc1

InChIKey

UMLFTCYAQPPZER-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

12 names

Benzonitrile, 4-(bromomethyl)-
p-Tolunitrile, α-bromo-
4-(Bromomethyl)benzonitrile
p-Cyanobenzyl bromide
p-(Bromomethyl)benzonitrile
α-Bromo-p-tolunitrile
(p-Cyanophenyl)bromomethane
α-Bromo-p-tolylnitrile
α-Bromo-p-toluenecarbonitrile
(4-Cyanophenyl)methyl bromide
NSC 95792
1-Bromomethyl-4-cyanobenzene

Work with 4-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

4,4'-(1-Methylene) bis-benzonitrile10466-37-263 % similar 4-(Hydroxymethyl)benzonitrile874-89-558 % similar 1,4-Bis(bromomethyl)benzene623-24-557 % similar 1,4-Dicyanobenzene623-26-757 % similar 4-Cyanobenzylamine10406-25-456 % similar 4-Ethylbenzonitrile25309-65-356 % similar 4-(2-Hydroxyethyl)benzonitrile69395-13-756 % similar 4-Cyanobenzyl chloride874-86-256 % 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 (2-Bromophenyl)acetonitrile19472-74-3 2-Cyanobenzyl bromide22115-41-9 3-Cyanobenzyl bromide28188-41-2 (3-Bromophenyl)acetonitrile31938-07-5

Elsewhere

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