4-Cyanobenzoyl chloride

C₈H₄ClNOCAS 6068-72-0165.58 g/mol

Open in Covalent MOL file

Acyl halide Nitrile

Properties

Molecular formula: C₈H₄ClNO
Molar mass: 165.58 g/mol
Exact mass: 164.9981 Da
Melting point: 65 °C
Boiling point: 160–161 °C (at 25 Torr)
logP: 1.94Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

6068-72-0

SMILES

N#Cc1ccc(C(=O)Cl)cc1

InChIKey

USEDMAWWQDFMFY-UHFFFAOYSA-N

InChI

InChI=1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H

Weigh it out

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

Names and synonyms

4 names

Benzoyl chloride, 4-cyano-
Benzoyl chloride, p-cyano-
p-Cyanobenzoyl chloride
4-Cyanobenzoic acid chloride

Work with 4-Cyanobenzoyl chloride

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

Terephthaloyl chloride100-20-963 % similar 4-Cyanobenzamide3034-34-257 % similar 4,4′-Biphenyldicarbonyl chloride2351-37-356 % similar Benzoyl chloride98-88-456 % similar 4-Acetylbenzonitrile1443-80-755 % similar 4-Cyanobenzophenone1503-49-755 % similar 4-Cyanobenzoic acid619-65-855 % similar [1,1′-Biphenyl]-4-carbonyl chloride14002-51-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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