2,2,3,3-tetrafluoropropane-1,1-diol

• ChemBase ID: 93602
• Molecular Formular: C3H4F4O2
• Molecular Mass: 148.0562728
• Monoisotopic Mass: 148.01474225
• SMILES: FC(F)C(F)(F)C(O)O
• Canonical SMILES: OC(C(C(F)F)(F)F)O
• InChI: InChI=1S/C3H4F4O2/c4-1(5)3(6,7)2(8)9/h1-2,8-9H
• InChIKey: BGEPRBXRFZQFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluoropropane-1,1-diol
• IUPAC Traditional name: 2,2,3,3-tetrafluoropropane-1,1-diol
• Synonyms: 2,3,3,3-Tetrafluoropropanal hydrate

Database IDs

• MDL Number: MFCD00155958
• PubChem SID: 162080287
• PubChem CID: 2782608

CALCULATED PROPERTIES

• Acid pKa: 9.546252
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.28413844
• LogD (pH = 7.4): 0.28109014
• Log P: 0.28417745
• Molar Refractivity: 18.5196 cm^3
• Polarizability: 7.5694866 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant