3-(3-Bromophenyl)-2-propenoic acid

C9H7BrO2CAS 32862-97-8227.06 g/mol

Open in Covalent MOL file
OHOBr
AlkeneAryl halideCarboxylic acid

Properties

Molecular formula
C9H7BrO2
Molar mass
227.06 g/mol
Exact mass
225.9629 Da
Melting point
177–179 °C
logP
2.55Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

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

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Identifiers

CAS number
32862-97-8
SMILES
O=C(O)C=Cc1cccc(Br)c1
InChIKey
YEMUSDCFQUBPAL-UHFFFAOYSA-N
InChI
InChI=1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)

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Names and synonyms

6 names
  • 2-Propenoic acid, 3-(3-bromophenyl)-
  • Cinnamic acid, m-bromo-
  • m-Bromocinnamic acid
  • 3-Bromocinnamic acid
  • NSC 102779
  • 3-(3-Bromophenyl)acrylic acid

Work with 3-(3-Bromophenyl)-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

m-Bromocinnamic acid14473-91-7Defined stereoisomer

Similar compounds

trans-3-Hydroxycinnamic acid14755-02-369 % similar m-Coumaric acid588-30-769 % similar (2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-666 % similar 3-(3-Fluorophenyl)-2-propenoic acid458-46-866 % similar (2E)-3-(3-Chlorophenyl)-2-propenoic acid14473-90-664 % similar 3-(3-Chlorophenyl)-2-propenoic acid1866-38-264 % similar 3-Methylcinnamic acid14473-89-362 % similar 3-(3-Methylphenyl)-2-propenoic acid3029-79-662 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromocinnamic acid1200-07-3 7-Bromo-4-chromanone18442-22-3 6-Bromo-2,3-dihydro-4H-chromen-4-one49660-57-3 2-Bromocinnamic acid7345-79-1 3-(2-Bromophenyl)-2-propenoic acid7499-56-1

Elsewhere

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