3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 7425
• Molecular Formular: C10H6F4O2
• Molecular Mass: 234.1470528
• Monoisotopic Mass: 234.03039231
• SMILES: c1c(c(cc(c1)/C=C/C(=O)O)F)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C10H6F4O2/c11-8-5-6(2-4-9(15)16)1-3-7(8)10(12,13)14/h1-5H,(H,15,16)/b4-2+
• InChIKey: LUEWWWLVURRLNN-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoic acid; (2E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoic acid; (2E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: 3-Fluoro-4-(trifluoromethyl)cinnamic acid

Database IDs

• CAS Number: 231291-13-7
• MDL Number: MFCD00236295
• PubChem SID: 160970732
• PubChem CID: 5702894

CALCULATED PROPERTIES

• Acid pKa: 3.5844064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2462398
• LogD (pH = 7.4): -0.19178101
• Log P: 3.1566367
• Molar Refractivity: 49.25 cm^3
• Polarizability: 17.323288 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