3-Chloro-2-methylbenzonitrile

C₈H₆ClNCAS 54454-12-5151.59 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₆ClN
Molar mass: 151.59 g/mol
Exact mass: 151.0189 Da
logP: 2.52Crippen 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

54454-12-5

SMILES

CC1=C(C=CC=C1Cl)C#N

InChIKey

FKFZTNLSUJCIMG-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClN/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-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-Chlorobenzonitrile873-32-565 % similar 2,3-Dimethylbenzonitrile5724-56-162 % similar 3-Bromo-2-methylbenzonitrile52780-15-160 % similar 2,3-Dichlorobenzonitrile6574-97-659 % similar 3-Fluoro-2-methylbenzonitrile185147-06-258 % similar 2,6-Dichlorotoluene118-69-456 % similar 2-Amino-3-chlorobenzonitrile53312-77-955 % similar 3-Chloro-2-fluorobenzonitrile94087-40-855 % 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-4-methylbenzonitrile21423-81-4 4-Chloroindole25235-85-2 (2-Chlorophenyl)acetonitrile2856-63-5 4-Chloro-2-methylbenzonitrile50712-68-0

Elsewhere

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