2-Chlorocinnamoyl chloride

C₉H₆Cl₂OCAS 35086-82-9201.05 g/mol

Open in Covalent MOL file

Acyl halide Alkene Aryl halide

Properties

Molecular formula: C₉H₆Cl₂O
Molar mass: 201.05 g/mol
Exact mass: 199.9796 Da
logP: 3.12Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

35086-82-9

SMILES

C1=CC=C(C(=C1)/C=C/C(=O)Cl)Cl

InChIKey

ZAUFNZFFWDQKPL-AATRIKPKSA-N

InChI

InChI=1S/C9H6Cl2O/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H/b6-5+

Weigh it out

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

Work with 2-Chlorocinnamoyl 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

2-Chlorocinnamic acid3752-25-862 % similar Cinnamoyl chloride102-92-156 % similar 2-Chlorobenzaldehyde89-98-547 % similar 1-(2-Chlorophenyl)-2-nitroethylene3156-34-146 % similar 2-Chlorostyrene2039-87-442 % similar 3-(2,4-Dichlorophenyl)-2-propenoic acid1201-99-641 % similar trans-2,4-Dichlorocinnamic acid20595-45-341 % similar (2E)-3-(2,5-Dichlorophenyl)prop-2-enoic acid20595-47-541 % similar

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

Elsewhere

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