3-chloro-2,2,3,3-tetrafluoropropanoic acid

• ChemBase ID: 8060
• Molecular Formular: C3HClF4O2
• Molecular Mass: 180.4854528
• Monoisotopic Mass: 179.96011983
• SMILES: O=C(C(C(Cl)(F)F)(F)F)O
• Canonical SMILES: OC(=O)C(C(Cl)(F)F)(F)F
• InChI: InChI=1S/C3HClF4O2/c4-3(7,8)2(5,6)1(9)10/h(H,9,10)
• InChIKey: XJRMCFMZGRJXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2,3,3-tetrafluoropropanoic acid
• IUPAC Traditional name: 3-chloro-2,2,3,3-tetrafluoropropanoic acid
• Synonyms: 3-Chlorotetrafluoropropionic acid; 3-Chlorotetrafluoropropanoic acid 97%

Database IDs

• CAS Number: 661-82-5
• MDL Number: MFCD00153099
• PubChem SID: 160971367
• PubChem CID: 2782491

CALCULATED PROPERTIES

• Acid pKa: 1.3513005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6196567
• LogD (pH = 7.4): -1.7118438
• Log P: 1.8163122
• Molar Refractivity: 23.1567 cm^3
• Polarizability: 8.958761 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-131°C
• Density: 1.63
• Refractive Index: 1.339

Safety Information

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

Product Information

• Purity: 97%