(2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoic acid

C₉H₆ClFO₂CAS 312693-55-3200.59 g/mol

Open in Covalent MOL file

Alkene Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₆ClFO₂
Molar mass: 200.59 g/mol
Exact mass: 200.0040 Da
logP: 2.58Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

312693-55-3

SMILES

O=C(O)/C=C/c1ccc(Cl)cc1F

InChIKey

FVLPOWWRHAOKMT-DUXPYHPUSA-N

InChI

InChI=1S/C9H6ClFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

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

Names and synonyms

2 names

2-Propenoic acid, 3-(4-chloro-2-fluorophenyl)-, (2E)-
(E)-3-(4-Chloro-2-fluorophenyl)acrylic acid

Work with (2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoic 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

3-(2,4-Dichlorophenyl)-2-propenoic acid1201-99-668 % similar 3-(4-Bromo-2-fluorophenyl)-2-propenoic acid149947-19-365 % similar 3-(2-Fluorophenyl)-2-propenoic acid451-69-461 % similar trans-2,5-Difluorocinnamic acid112898-33-657 % similar 3-(2,3,4-Trifluorophenyl)-2-propenoic acid207742-85-657 % similar 3-(2,3-Difluorophenyl)-2-propenoic acid207981-48-456 % similar 4-Chlorocinnamic acid1615-02-755 % similar (2E)-3-(3-Chlorophenyl)-2-propenoic acid14473-90-655 % similar

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

Same formula

3-(4-Chloro-2-fluorophenyl)-2-propenoic acid202982-65-8

Elsewhere

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