chempirical

2-(Chloromethyl)benzoyl chloride

C8H6Cl2OCAS 42908-86-1189.03 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
135 °C (at 14 Torr)
logP
2.80Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
42908-86-1
SMILES
O=C(Cl)c1ccccc1CCl
InChIKey
TXZFBHYDQGYOIT-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2

Weigh it out

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Names and synonyms

3 names
  • Benzoyl chloride, 2-(chloromethyl)-
  • o-Toluoyl chloride, α-chloro-
  • o-Chloromethylbenzoyl chloride

Work with 2-(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

Phthaloyl chloride88-95-962 % similar 2-Chlorobenzoyl chloride609-65-452 % similar 2-Bromobenzoyl chloride7154-66-752 % similar 2-Fluorobenzoyl chloride393-52-250 % similar 2-Iodobenzoyl chloride609-67-650 % similar α,Α′-Dichloro-O-xylene612-12-450 % similar 2-Methylbenzoyl chloride933-88-050 % similar 1-Naphthoyl chloride879-18-548 % similar

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

Same formula

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 1-(2,3-Dichlorophenyl)ethanone56041-57-7

Elsewhere

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