(2E)-4,4,4-trifluorobut-2-enoic acid

• ChemBase ID: 8211
• Molecular Formular: C4H3F3O2
• Molecular Mass: 140.0606296
• Monoisotopic Mass: 140.008514
• SMILES: O=C(/C=C/C(F)(F)F)O
• Canonical SMILES: OC(=O)/C=C/C(F)(F)F
• InChI: InChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9)/b2-1+
• InChIKey: QZBAYURFHCTXOJ-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4,4,4-trifluorobut-2-enoic acid; 4,4,4-trifluorobut-2-enoic acid
• IUPAC Traditional name: (2E)-4,4,4-trifluorobut-2-enoic acid; 4,4,4-trifluorobut-2-enoic acid
• Synonyms: 4,4,4-Trifluorocrotonic acid; 4,4,4-Trifluorobut-2-enoic acid; 4,4,4-Trifluorocrotonic acid 97%

Database IDs

• CAS Number: 71027-02-6
• MDL Number: MFCD02181180
• PubChem SID: 160971518
• PubChem CID: 5709614

CALCULATED PROPERTIES

• Acid pKa: 3.400535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8030528
• LogD (pH = 7.4): -2.118771
• Log P: 1.2840093
• Molar Refractivity: 23.8974 cm^3
• Polarizability: 8.280455 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C; 55-56°C
• Boiling Point: 145-150°C; 68-69°C/20mm

Safety Information

• Storage Warning: Corrosive; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%