2,2,3,3-tetrafluoropropanoic acid

• ChemBase ID: 8627
• Molecular Formular: C3H2F4O2
• Molecular Mass: 146.0403928
• Monoisotopic Mass: 145.99909218
• SMILES: O=C(O)C(F)(F)C(F)F
• Canonical SMILES: FC(C(C(=O)O)(F)F)F
• InChI: InChI=1S/C3H2F4O2/c4-1(5)3(6,7)2(8)9/h1H,(H,8,9)
• InChIKey: PXRROZVNOOEPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluoropropanoic acid
• IUPAC Traditional name: 2,2,3,3-tetrafluoropropanoic acid
• Synonyms: 2,2,3,3-Tetrafluoropropanoic acid; 2,2,3,3-Tetrafluoropropionic acid; 3H-Tetrafluoropropanoic acid 97%; 3H-Tetrafluoropropionic acid; 3H-Tetrafluoropropionic acid; 2,2,3,3-tetrafluoropropanoic acid; 3H-四氟丙酸

Database IDs

• CAS Number: 756-09-2
• EC Number: 212-049-7
• MDL Number: MFCD00054686
• PubChem SID: 160971934
• PubChem CID: 69789

CALCULATED PROPERTIES

• Acid pKa: 1.7900286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.188598
• LogD (pH = 7.4): -2.4050102
• Log P: 1.1208651
• Molar Refractivity: 17.4322 cm^3
• Polarizability: 6.9767704 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-134°C; 133-134°C
• Flash Point: none°C
• Density: 1.563
• Refractive Index: 1.321; 1.3210
• Hydrophobicity(logP): 1.517

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Very Hygroscopic/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%