4,4,4-trifluoro-3-phenylbut-2-enoic acid

• ChemBase ID: 269156
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: C(=C\C(=O)O)(\C(F)(F)F)/c1ccccc1
• Canonical SMILES: OC(=O)/C=C(\C(F)(F)F)/c1ccccc1
• InChI: InChI=1S/C10H7F3O2/c11-10(12,13)8(6-9(14)15)7-4-2-1-3-5-7/h1-6H,(H,14,15)
• InChIKey: IZLDRXUDBMVNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-phenylbut-2-enoic acid; (2Z)-4,4,4-trifluoro-3-phenylbut-2-enoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-phenylbut-2-enoic acid; (2Z)-4,4,4-trifluoro-3-phenylbut-2-enoic acid
• Synonyms: 4,4,4-trifluoro-3-phenylbut-2-enoic acid; (2Z)-4,4,4-trifluoro-3-phenylbut-2-enoic acid

Database IDs

• CAS Number: 2143-93-3
• MDL Number: MFCD00760749; MFCD01469348
• PubChem SID: 164325066
• PubChem CID: 5310841

CALCULATED PROPERTIES

• Acid pKa: 4.109833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2036887
• LogD (pH = 7.4): -0.40857556
• Log P: 2.799908
• Molar Refractivity: 48.2744 cm^3
• Polarizability: 17.434582 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.512

Product Information

• Purity: 95%