3-Cyanobenzyl bromide

C₈H₆BrNCAS 28188-41-2196.05 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: 93 °C
Boiling point: 130 °C (at 4 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 swallowed16.3% of notifiers
H312 Harmful in contact with skin12.2% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction12.2% of notifiers
H332 Harmful if inhaled12.2% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

28188-41-2

SMILES

N#Cc1cccc(CBr)c1

InChIKey

CVKOOKPNCVYHNY-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

9 names

Benzonitrile, 3-(bromomethyl)-
m-Tolunitrile, α-bromo-
3-(Bromomethyl)benzonitrile
m-Cyanobenzyl bromide
m-(Bromomethyl)benzonitrile
α-Bromo-m-tolunitrile
m-Cyano-α-bromotoluene
NSC 108298
1-Bromomethyl-3-cyanobenzene

Work with 3-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

3-(Hydroxymethyl)benzonitrile874-97-563 % similar 3-Ethylbenzonitrile34136-57-761 % similar 3-(Chloromethyl)benzonitrile64407-07-461 % similar 1,3-Bis(bromomethyl)benzene626-15-358 % similar Isophthalonitrile626-17-558 % similar 3-(Bromomethyl)biphenyl14704-31-552 % similar 3-Bromobenzonitrile6952-59-652 % similar 3-Cyanobenzeneacetic acid1878-71-351 % 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 2-Cyanobenzyl bromide22115-41-9 (3-Bromophenyl)acetonitrile31938-07-5

Elsewhere

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