(2E)-4-(4-Chlorophenyl)-4-oxo-2-butenoic acid

C10H7ClO3CAS 6269-33-6210.61 g/mol

Open in Covalent MOL file
OOHOCl
AlkeneAryl halideCarboxylic acidKetone

Properties

Molecular formula
C10H7ClO3
Molar mass
210.61 g/mol
Exact mass
210.0084 Da
logP
2.16Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
6269-33-6
SMILES
C1=CC(=CC=C1C(=O)/C=C/C(=O)O)Cl
InChIKey
VQVQEUFKSRHRCT-AATRIKPKSA-N
InChI
InChI=1S/C10H7ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+

Weigh it out

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

Names and synonyms

1 names
  • 3-(4-Chlorobenzoyl)acrylic acid

Work with (2E)-4-(4-Chlorophenyl)-4-oxo-2-butenoic acid

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

4-Oxo-4-phenyl-2-butenoic acid583-06-266 % similar (2E)-4-(4-Methylphenyl)-4-oxobut-2-enoic acid20972-36-565 % similar 4-Chlorocinnamic acid1615-02-764 % similar 4,4'-Dichlorochalcone19672-59-461 % similar 3-(4-Methoxybenzoyl)acrylic acid5711-41-159 % similar 4'-Chlorochalcone956-02-556 % similar 4-Chlorochalcone956-04-751 % similar (2E)-4-(3,4-Dimethoxyphenyl)-4-oxo-2-butenoic acid80937-23-151 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Chlorferon6174-86-3 6-Chloro-2H-chromene-3-carboxylic acid83823-06-7

Elsewhere

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