chempirical

3-(2,3,4,5,6-Pentafluorophenyl)-2-propenoic acid

C9H3F5O2CAS 719-60-8238.11 g/mol

Open in Covalent MOL file
OHOFFFFF
AlkeneAryl halideCarboxylic acid

Properties

Molecular formula
C9H3F5O2
Molar mass
238.11 g/mol
Exact mass
238.0053 Da
Melting point
64–65 °C
logP
2.48Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
719-60-8
SMILES
O=C(O)C=Cc1c(F)c(F)c(F)c(F)c1F
InChIKey
IUUKDBLGVZISGW-UHFFFAOYSA-N
InChI
InChI=1S/C9H3F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H,(H,15,16)

Weigh it out

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

Names and synonyms

5 names
  • 2-Propenoic acid, 3-(2,3,4,5,6-pentafluorophenyl)-
  • Cinnamic acid, 2,3,4,5,6-pentafluoro-
  • 2-Propenoic acid, 3-(pentafluorophenyl)-
  • 2,3,4,5,6-Pentafluorocinnamic acid
  • 3-(Pentafluorophenyl)-2-propenoic acid

Work with 3-(2,3,4,5,6-Pentafluorophenyl)-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-2,6-Difluorocinnamic acid102082-89-356 % similar 3-(3,4,5-Trifluorophenyl)-2-propenoic acid152152-19-755 % similar 3-(2,3,4-Trifluorophenyl)-2-propenoic acid207742-85-651 % similar 3-(2,3-Difluorophenyl)-2-propenoic acid207981-48-450 % similar 3-(2,3,5-Trifluorophenyl)-2-propenoic acid237761-79-449 % similar trans-4-Fluorocinnamic acid14290-86-948 % similar 3-(4-Fluorophenyl)-2-propenoic acid459-32-548 % similar 3-(2,6-Dichlorophenyl)-2-propenoic acid5345-89-148 % similar

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

Elsewhere

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