chempirical

4-(Chloromethyl)benzoyl chloride

C8H6Cl2OCAS 876-08-4189.03 g/mol

Open in Covalent MOL file
OClCl
Acyl halideAlkyl halide

Properties

Molecular formula
C8H6Cl2O
Molar mass
189.03 g/mol
Exact mass
187.9796 Da
Density
1.3034 g/mL (at 50 °C)
Melting point
30–31 °C
Boiling point
150–155 °C (at 22 Torr)
logP
2.80Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
876-08-4
SMILES
O=C(Cl)c1ccc(CCl)cc1
InChIKey
RCOVTJVRTZGSBP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2

Weigh it out

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

Names and synonyms

5 names
  • Benzoyl chloride, 4-(chloromethyl)-
  • p-Toluoyl chloride, α-chloro-
  • α-Chloro-p-toluoyl chloride
  • p-(Chloromethyl)benzoyl chloride
  • NSC 508741

Work with 4-(Chloromethyl)benzoyl 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 chloride100-20-965 % similar 4-Ethylbenzoyl chloride16331-45-662 % similar 3-(Chloromethyl)benzoyl chloride63024-77-161 % similar 4-Propylbenzoyl chloride52710-27-760 % similar 4,4′-Biphenyldicarbonyl chloride2351-37-358 % similar 4-Fluorobenzoyl chloride403-43-057 % similar 4-(Chloromethyl)benzoic acid1642-81-557 % similar 4-Butylbenzoyl chloride28788-62-756 % similar

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

Same formula

3',5'-Dichloroacetophenone14401-72-0 1-(2,6-Dichlorophenyl)ethanone2040-05-3 2′,4′-Dichloroacetophenone2234-16-4 1-(2,5-Dichlorophenyl)ethanone2476-37-1 4-Chlorobenzeneacetyl chloride25026-34-0 3′,4′-Dichloroacetophenone2642-63-9 2,2-Dichloroacetophenone2648-61-5 α-Chlorobenzeneacetyl chloride2912-62-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook