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

C₁₀H₇ClO₃CAS 6269-33-6210.61 g/mol

Open in Covalent MOL file

Alkene Aryl halide Carboxylic acid Ketone

Properties

Molecular formula: C₁₀H₇ClO₃
Molar mass: 210.61 g/mol
Exact mass: 210.0084 Da
logP: 2.16Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3
Double bonds: EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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+

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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-Chlorochalcone956-04-751 % similar (2E)-4-(3,4-Dimethoxyphenyl)-4-oxo-2-butenoic acid80937-23-151 % similar 4-Chlorobenzoic acid74-11-348 % 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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