(4-Bromophenyl)acetonitrile

C₈H₆BrNCAS 16532-79-9196.05 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₆BrN
Molar mass: 196.05 g/mol
Exact mass: 194.9684 Da
Melting point: 50 °C
Boiling point: 142 °C (at 5 Torr)
logP: 2.52Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed77% of notifiers
H302 Harmful if swallowed23% of notifiers
H312 Harmful in contact with skin91.8% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled91.8% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 61 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

16532-79-9

SMILES

N#CCc1ccc(Br)cc1

InChIKey

MFHFWRBXPQDZSA-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

12 names

Benzeneacetonitrile, 4-bromo-
Acetonitrile, (p-bromophenyl)-
4-Bromobenzeneacetonitrile
(p-Bromophenyl)acetonitrile
4-Bromobenzyl cyanide
2-(4-Bromophenyl)acetonitrile
p-Bromobenzyl cyanide
4-(Cyanomethyl)bromobenzene
1-Bromo-4-cyanomethylbenzene
NSC 84174
4-Bromobenzyl nitrile
4-(Cyanomethyl)-1-bromobenzene

Work with (4-Bromophenyl)acetonitrile

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

1,4-Benzenediacetonitrile622-75-371 % similar 3-(4-Bromophenyl)propionitrile57775-08-365 % similar 4-Hydroxybenzyl cyanide14191-95-862 % similar Benzyl cyanide140-29-458 % similar 4-Benzylphenylacetonitrile101096-72-456 % similar (4-Chlorophenyl)acetonitrile140-53-456 % similar 4-Methylphenylacetonitrile2947-61-756 % similar 4-Biphenylacetonitrile31603-77-756 % 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-Cyanobenzyl bromide17201-43-3 (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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