chempirical

3-Bromo-4-methylbenzonitrile

C8H6BrNCAS 42872-74-2196.05 g/mol

Open in Covalent MOL file
NBr
Aryl halideNitrile

Properties

Molecular formula
C8H6BrN
Molar mass
196.05 g/mol
Exact mass
194.9684 Da
logP
2.63Crippen estimate
Polar surface area
23.8 Ų
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
42872-74-2
SMILES
CC1=C(C=C(C=C1)C#N)Br
InChIKey
VXUMRYMTYKDWMO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3

Weigh it out

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Work with 3-Bromo-4-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

4-Bromo-3-methylbenzonitrile41963-20-672 % similar 3,4-Dimethylbenzonitrile22884-95-364 % similar 4-Bromo-3,5-dimethyl-benzonitrile75344-77-357 % similar 3-Fluoro-4-methylbenzonitrile170572-49-356 % similar 3-Chloro-4-methylbenzonitrile21423-81-456 % similar 3-Bromo-4-hydroxybenzonitrile2315-86-856 % similar 4-Amino-3-bromobenzonitrile50397-74-556 % similar 3-Amino-4-methylbenzonitrile60710-80-756 % 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-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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