3-Chloro-4-fluorocinnamic acid

C₉H₆ClFO₂CAS 155814-22-5200.59 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

155814-22-5

SMILES

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

InChIKey

OYFKFZBXVYKVCD-DUXPYHPUSA-N

InChI

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

Weigh it out

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

Work with 3-Chloro-4-fluorocinnamic 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

trans-3,4-Difluorocinnamic acid112897-97-972 % similar 3,4-Dichlorocinnamic acid1202-39-772 % similar 3-(3-Bromo-4-fluorophenyl)-2-propenoic acid160434-49-165 % similar (2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-661 % similar 3-(3-Fluorophenyl)-2-propenoic acid458-46-861 % similar 3-(3,4,5-Trifluorophenyl)-2-propenoic acid152152-19-756 % similar P-Phenylenediacrylic acid16323-43-656 % similar trans-4-Fluorocinnamic acid14290-86-955 % similar

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

Same formula

2-Chloro-4-fluorocinnamic acid133220-86-7 3-(4-Chloro-2-fluorophenyl)-2-propenoic acid202982-65-8 (2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoic acid312693-55-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook