chempirical

3-(3-Chlorophenyl)-2-propenoic acid

C9H7ClO2CAS 1866-38-2182.60 g/mol

Open in Covalent MOL file
OHOCl
AlkeneAryl halideCarboxylic acid

Properties

Molecular formula
C9H7ClO2
Molar mass
182.60 g/mol
Exact mass
182.0135 Da
Melting point
161–162 °C
logP
2.44Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
1866-38-2
SMILES
O=C(O)C=Cc1cccc(Cl)c1
InChIKey
FFKGOJWPSXRALK-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)

Weigh it out

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

Names and synonyms

7 names
  • 2-Propenoic acid, 3-(3-chlorophenyl)-
  • Cinnamic acid, m-chloro-
  • m-Chlorocinnamic acid
  • 3-Chlorocinnamic acid
  • NSC 61876
  • NSC 623439
  • 3-(3-Chlorophenyl)acrylic acid

Work with 3-(3-Chlorophenyl)-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

(2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-668 % similar 3-(3-Fluorophenyl)-2-propenoic acid458-46-868 % similar trans-3-Hydroxycinnamic acid14755-02-366 % similar M-Coumaric acid588-30-766 % similar (2E)-3-(3-Bromophenyl)-2-propenoic acid14473-91-764 % similar 3-(3-Methylphenyl)-2-propenoic acid3029-79-664 % similar 3-(3-Bromophenyl)-2-propenoic acid32862-97-864 % similar Cinnamic acid140-10-363 % similar

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

Same formula

1-(4-Chlorophenyl)-1,2-propanedione10557-21-8 (2E)-3-(3-Chlorophenyl)-2-propenoic acid14473-90-6 4-Chlorocinnamic acid1615-02-7 2-Chlorocinnamic acid3752-25-8 6-Chloro-2,3-dihydro-4H-1-benzopyran-4-one37674-72-9

Elsewhere

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