chempirical

3-(Chloromethyl)benzoyl chloride

C8H6Cl2OCAS 63024-77-1189.03 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
Boiling point
149–150 °C (at 20 Torr)
logP
2.80Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
63024-77-1
SMILES
O=C(Cl)c1cccc(CCl)c1
InChIKey
YCAIYRWHKSJKEB-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2

Weigh it out

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Names and synonyms

4 names
  • Benzoyl chloride, 3-(chloromethyl)-
  • m-Toluoyl chloride, α-chloro-
  • m-(Chloromethyl)benzoyl chloride
  • 3-Chloromethylbenzoyl chloride

Work with 3-(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

Isophthaloyl chloride99-63-864 % similar 4-(Chloromethyl)benzoyl chloride876-08-461 % similar 3-Chlorobenzoyl chloride618-46-256 % similar 3-Fluorobenzoyl chloride1711-07-555 % similar 3-Bromobenzoyl chloride1711-09-755 % similar Ethyl m-(chloromethyl)benzoate54589-54-754 % similar 1,3-Bis(chloromethyl)benzene626-16-454 % similar 3-Methylbenzoyl chloride1711-06-453 % 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

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