chempirical

3-Chloro-p-toluonitrile

C8H6ClNCAS 21423-81-4151.59 g/mol

Open in Covalent MOL file
NCl
Aryl halideNitrile

Properties

Molecular formula
C8H6ClN
Molar mass
151.59 g/mol
Exact mass
151.0189 Da
Boiling point
90 °C (at 2 Torr)
logP
2.52Crippen 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
21423-81-4
SMILES
Cc1ccc(C#N)cc1Cl
InChIKey
INEMHABDFCKBID-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3

Weigh it out

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

Names and synonyms

6 names
  • 3-Chloro-4-methylbenzonitrile
  • Benzonitrile, 3-chloro-4-methyl-
  • p-Tolunitrile, 3-chloro-
  • 3-Chloro-p-tolunitrile
  • 3-Chloro-4-methylaminobenzoate
  • 2-Chloro-4-cyanotoluene

Work with 3-Chloro-p-toluonitrile

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

3,4-Dimethylbenzonitrile22884-95-364 % similar 3,4-Dichlorobenzonitrile6574-99-864 % similar 3-Chloro-4-fluorobenzonitrile117482-84-556 % similar 3-Fluoro-4-methylbenzonitrile170572-49-356 % similar 4-Amino-3-chlorobenzonitrile21803-75-856 % similar 3-Chloro-4-hydroxybenzonitrile2315-81-356 % similar 3-Bromo-4-methylbenzonitrile42872-74-256 % similar 3-Amino-4-methylbenzonitrile60710-80-756 % 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 4-Chloroindole25235-85-2 (2-Chlorophenyl)acetonitrile2856-63-5 4-Chloro-2-methylbenzonitrile50712-68-0 5-Chloro-2-methylbenzonitrile50712-70-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook