2-Bromo-4-methylbenzonitrile

C8H6BrNCAS 42872-73-1196.05 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

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
42872-73-1
SMILES
CC1=CC(=C(C=C1)C#N)Br
InChIKey
JWCMJJIZYDCGTE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3

Weigh it out

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

Work with 2-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

2-Bromo-5-methylbenzonitrile42872-83-372 % similar 4-Methylphthalonitrile63089-50-964 % similar 2,4-Dimethylbenzonitrile21789-36-660 % similar 2,5-Dimethylbenzonitrile13730-09-157 % similar 2-Amino-4-methylbenzonitrile26830-96-656 % similar 2-Bromo-4-fluorobenzonitrile36282-26-556 % similar 4-Amino-2-bromobenzonitrile53312-82-656 % similar 2-Bromo-4-chlorobenzonitrile57381-49-456 % 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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