4-(Chloromethyl)benzoyl chloride

C₈H₆Cl₂OCAS 876-08-4189.03 g/mol

Open in Covalent MOL file

Acyl halide Alkyl 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 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H290 May be corrosive to metals19.2% of notifiers
H302 Harmful if swallowed17.3% of notifiers
H314 Causes severe skin burns and eye damage82.7% of notifiers
H335 May cause respiratory irritation78.8% of notifiers

Aggregated from 52 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P234, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P390, P403+P233, P405, P406, P501

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 2′,6′-Dichloroacetophenone2040-05-3 2,3'-Dichloroacetophenone21886-56-6 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

Elsewhere

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