(2-Bromophenyl)acetonitrile

C₈H₆BrNCAS 19472-74-3196.05 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: 1 °C
Boiling point: 145–147 °C (at 13 Torr)
logP: 2.52Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled10.9% of notifiers
H301 Toxic if swallowed18.2% of notifiers
H302 Harmful if swallowed81.8% of notifiers
H311 Toxic in contact with skin18.2% of notifiers
H312 Harmful in contact with skin81.8% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled18.2% of notifiers
H332 Harmful if inhaled81.8% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 55 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

19472-74-3

SMILES

N#CCc1ccccc1Br

InChIKey

BVCOJESIQPNOIF-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

11 names

Benzeneacetonitrile, 2-bromo-
Acetonitrile, (o-bromophenyl)-
2-Bromobenzeneacetonitrile
(o-Bromophenyl)acetonitrile
o-Bromobenzyl cyanide
2-Bromobenzyl cyanide
1-Bromo-2-cyanomethylbenzene
NSC 338412
2-Cyanomethylbromobenzene
2-(o-Bromophenyl)acetonitrile
2-(2-Bromophenyl)acetonitrile

Work with (2-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

o-Phenylenediacetonitrile613-23-068 % similar 1,2-Benzenediacetonitrile613-73-068 % similar 2-Methylphenylacetonitrile22364-68-754 % similar (2-Chlorophenyl)acetonitrile2856-63-554 % similar Phenylglycine nitrile2973-50-454 % similar 2-Fluorobenzeneacetonitrile326-62-554 % similar 2-Cyanobenzeneacetonitrile3759-28-254 % similar 2-Iodophenylacetonitrile40400-15-554 % 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-Cyanobenzyl bromide22115-41-9 3-Cyanobenzyl bromide28188-41-2 (3-Bromophenyl)acetonitrile31938-07-5

Elsewhere

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