4-Cyanobenzoyl chloride

C8H4ClNOCAS 6068-72-0165.58 g/mol

Open in Covalent MOL file
NOCl
Acyl halideNitrile

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 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

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

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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′-Cyanoacetophenone1443-80-755 % 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

Same formula

3-Cyanobenzoyl chloride1711-11-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook