(2E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 7578
• Molecular Formular: C10H6F4O2
• Molecular Mass: 234.1470528
• Monoisotopic Mass: 234.03039231
• SMILES: c1(cc(cc(c1)/C=C/C(=O)O)F)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6F4O2/c11-8-4-6(1-2-9(15)16)3-7(5-8)10(12,13)14/h1-5H,(H,15,16)/b2-1+
• InChIKey: BALLIUNVQMPIFI-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid; 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid; 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: 3-Fluoro-5-(trifluoromethyl)cinnamic acid

Database IDs

• MDL Number: MFCD00236296
• PubChem SID: 160970885
• PubChem CID: 5702895

CALCULATED PROPERTIES

• Acid pKa: 3.5847762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2465962
• LogD (pH = 7.4): -0.19165498
• Log P: 3.1566367
• Molar Refractivity: 49.25 cm^3
• Polarizability: 17.323757 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false