5-Chloro-2-methylbenzonitrile

C8H6ClNCAS 50712-70-4151.59 g/mol

Open in Covalent MOL file
ClN
Aryl halideNitrile

Properties

Molecular formula
C8H6ClN
Molar mass
151.59 g/mol
Exact mass
151.0189 Da
logP
2.52Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
50712-70-4
SMILES
CC1=C(C=C(C=C1)Cl)C#N
InChIKey
HFBZPKYQUFLCEL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3

Weigh it out

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

Work with 5-Chloro-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

2,5-Dimethylbenzonitrile13730-09-162 % similar 2,5-Dichlorobenzonitrile21663-61-660 % similar 5-Chloro-2-hydroxybenzonitrile13589-72-556 % similar 5-Bromo-2-methylbenzonitrile156001-51-356 % similar 5-Amino-2-methylbenzonitrile50670-64-956 % similar 5-Chloro-2-fluorobenzonitrile57381-34-756 % similar 2-Amino-5-chlorobenzonitrile5922-60-156 % similar 5-Fluoro-2-methylbenzonitrile77532-79-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(4-Chlorophenyl)acetonitrile140-53-4 3-Chlorobenzeneacetonitrile1529-41-5 5-Chloroindole17422-32-1 6-Chloroindole17422-33-2 3-Chloro-p-toluonitrile21423-81-4 4-Chloroindole25235-85-2 (2-Chlorophenyl)acetonitrile2856-63-5 4-Chloro-2-methylbenzonitrile50712-68-0

Elsewhere

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