(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 9233
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: c1(cc(ccc1)C(F)(F)F)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)C(F)(F)F
• 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)/b5-4+
• InChIKey: KSBWHDDGWSYETA-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid; 3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid; 3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: 3-(Trifluoromethyl)cinnamic acid; 3-[3-(Trifluoromethyl)phenyl]acrylic acid; 3-[3-(Trifluoromethyl)phenyl]prop-2-enoic acid; 3-(Trifluoromethyl)cinnamic acid 98%; 3-(Trifluoromethyl)cinnamic acid, predominantly trans; 3-(3-(Trifluoromethyl)phenyl)acrylic acid; 3-[3-(trifluoromethyl)phenyl]acrylic acid; 3-(3-Trifluoromethylphenyl)acrylic Acid; m-(Trifluoromethyl)cinnamic Acid; 3-(3-Trifluoromethylphenyl)-2-propenoic Acid; 3-(三氟甲基)肉桂酸，主要为反式; 3-(三氟甲基)苯乙烯酸

Database IDs

• CAS Number: 779-89-5
• EC Number: 212-301-6
• MDL Number: MFCD00004393
• Beilstein Number: 1963372
• PubChem SID: 160972540; 24850780
• PubChem CID: 719451

CALCULATED PROPERTIES

• Acid pKa: 3.8364806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.346965
• LogD (pH = 7.4): -0.23131375
• Log P: 3.0139349
• Molar Refractivity: 49.0336 cm^3
• Polarizability: 17.424515 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 132-136°C; 132-136°C; 135-137 °C(lit.); 135-137°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: CF3C6H4CH=CHCO2H

DETAILS

Apollo Scientific Ltd - PC7663

Mixture of cis/trans isomers

Sigma Aldrich - 178926

Packaging
1, 10 g in glass bottle

Toronto Research Chemicals - T791225

Had sedative hypnotic activity in mice, showing potent inhibition of spontaneous motility.

REFERENCES

• Nohno, T., et al: J. Pharm. Pharmacol., 33, 4383 (1981).