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

• ChemBase ID: 15258
• Molecular Formular: C3HClF4O2
• Molecular Mass: 180.4854528
• Monoisotopic Mass: 179.96011983
• SMILES: O=C(C(C(F)(F)F)(Cl)F)O
• Canonical SMILES: OC(=O)C(C(F)(F)F)(Cl)F
• InChI: InChI=1S/C3HClF4O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
• InChIKey: HHPGRVJNNAIZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,3,3,3-tetrafluoropropanoic acid
• IUPAC Traditional name: 2-chloro-2,3,3,3-tetrafluoropropanoic acid
• Synonyms: 2-Chlorotetrafluoropropionic acid

Database IDs

• CAS Number: 6189-02-2
• MDL Number: MFCD00465559
• PubChem SID: 160978565
• PubChem CID: 12060801

CALCULATED PROPERTIES

• Acid pKa: 1.5961931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.333466
• LogD (pH = 7.4): -1.4841125
• Log P: 2.043053
• Molar Refractivity: 23.2404 cm^3
• Polarizability: 8.956574 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%