3-Bromo-2-methylbenzonitrile

C₈H₆BrNCAS 52780-15-1196.05 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
logP: 2.63Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

52780-15-1

SMILES

CC1=C(C=CC=C1Br)C#N

InChIKey

VJMRAGHVKBZNAF-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3

Weigh it out

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

Work with 3-Bromo-2-methylbenzonitrile

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

2,3-Dimethylbenzonitrile5724-56-162 % similar 2-Bromobenzonitrile2042-37-762 % similar 3-Chloro-2-methylbenzonitrile54454-12-560 % similar 3-Fluoro-2-methylbenzonitrile185147-06-258 % similar 2,6-Dibromotoluene69321-60-456 % similar 2-Amino-3-bromobenzonitrile114344-60-455 % similar 2-Bromo-4-methylbenzonitrile42872-73-148 % similar 2-Bromo-5-methylbenzonitrile42872-83-348 % 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-Cyanobenzyl bromide28188-41-2

Elsewhere

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