2,3,3,3-tetrafluoropropanoic acid

• ChemBase ID: 10388
• Molecular Formular: C3H2F4O2
• Molecular Mass: 146.0403928
• Monoisotopic Mass: 145.99909218
• SMILES: C(C(C(=O)O)F)(F)(F)F
• Canonical SMILES: FC(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C3H2F4O2/c4-1(2(8)9)3(5,6)7/h1H,(H,8,9)
• InChIKey: GPKYZQLMEPJAGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoropropanoic acid
• IUPAC Traditional name: 2,3,3,3-tetrafluoropropanoic acid
• Synonyms: 2,3,3,3-Tetrafluoropropanoic acid; 2,3,3,3-Tetrafluoropropionic acid

Database IDs

• CAS Number: 359-49-9
• MDL Number: MFCD01328323
• PubChem SID: 160973695
• PubChem CID: 2782609

CALCULATED PROPERTIES

• Acid pKa: 2.2329996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0602098
• LogD (pH = 7.4): -2.5093555
• Log P: 1.0175506
• Molar Refractivity: 17.8492 cm^3
• Polarizability: 6.9803452 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28.2-29.2°C
• Boiling Point: 120-121°C

Safety Information

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