chempirical

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

C9H7BrO2CAS 14473-91-7227.06 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
174 °C
logP
2.55Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
14473-91-7
SMILES
O=C(O)/C=C/c1cccc(Br)c1
InChIKey
YEMUSDCFQUBPAL-SNAWJCMRSA-N
InChI
InChI=1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+

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Names and synonyms

12 names
  • 2-Propenoic acid, 3-(3-bromophenyl)-, (2E)-
  • Cinnamic acid, m-bromo-, (E)-
  • 2-Propenoic acid, 3-(3-bromophenyl)-, (E)-
  • trans-m-Bromocinnamic acid
  • BW-A 800U
  • (E)-3-Bromocinnamic acid
  • trans-3-(3-Bromophenyl)-2-propenoic acid
  • trans-3-(3-Bromophenyl)acrylic acid
  • (E)-m-Bromocinnamic acid
  • (E)-3-(3-Bromophenyl)acrylic acid
  • 3-Bromo-trans-cinnamic acid
  • trans-3-Bromocinnamic acid

Work with (2E)-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

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-(3-Methylphenyl)-2-propenoic acid3029-79-662 % similar Cinnamic acid140-10-361 % similar

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

Same formula

4-Bromocinnamic acid1200-07-3 3-(3-Bromophenyl)-2-propenoic acid32862-97-8 3-(2-Bromophenyl)-2-propenoic acid7499-56-1

Elsewhere

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