3-(Trifluoromethyl)cinnamic acid

C10H7F3O2CAS 779-89-5216.16 g/mol

Open in Covalent MOL file
OOHFFF
AlkeneAlkyl halideCarboxylic acid

Properties

Molecular formula
C10H7F3O2
Molar mass
216.16 g/mol
Exact mass
216.0398 Da
Melting point
136 °C
logP
2.80Crippen 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
779-89-5
SMILES
O=C(O)C=Cc1cccc(C(F)(F)F)c1
InChIKey
KSBWHDDGWSYETA-UHFFFAOYSA-N
InChI
InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C10H8F3O2 217.0471
[M + Na]+
[M + Na]+ Calcd for C10H7F3NaO2 239.0290
[M − H]−
[M − H]− Calcd for C10H6F3O2 215.0325
Elemental analysis
Anal. Calcd for C10H7F3O2: C, 55.57; H, 3.26.

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Names and synonyms

5 names
  • 2-Propenoic acid, 3-[3-(trifluoromethyl)phenyl]-
  • Cinnamic acid, m-(trifluoromethyl)-
  • 3-[3-(Trifluoromethyl)phenyl]-2-propenoic acid
  • m-(Trifluoromethyl)cinnamic acid
  • 3-(3-Trifluoromethylphenyl)acrylic acid

Work with 3-(Trifluoromethyl)cinnamic 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

3,5-Bis(trifluoromethyl)cinnamic acid155814-20-372 % similar 1-[3-(Trifluoromethyl)phenyl]but-1-en-3-one80992-92-365 % similar (2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-665 % similar 3-(3-Fluorophenyl)-2-propenoic acid458-46-865 % similar 3-(Trifluoromethoxy)cinnamic acid168833-80-560 % similar (2E)-3-(3-Chlorophenyl)-2-propenoic acid14473-90-659 % similar trans-3-Hydroxycinnamic acid14755-02-359 % similar 3-(3-Chlorophenyl)-2-propenoic acid1866-38-259 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(2E)-3-[4-(Trifluoromethyl)phenyl]-2-propenoic acid16642-92-5 3-[2-(Trifluoromethyl)phenyl]-2-propenoic acid2062-25-1 3-[4-(Trifluoromethyl)phenyl]prop-2-enoic acid2062-26-2 4,4,4-Trifluoro-1-phenyl-1,3-butanedione326-06-7

Elsewhere

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