2-chloro-2,2-difluoroethane-1,1-diol

• ChemBase ID: 94389
• Molecular Formular: C2H3ClF2O2
• Molecular Mass: 132.4938264
• Monoisotopic Mass: 131.97896346
• SMILES: FC(Cl)(F)C(O)O
• Canonical SMILES: OC(C(Cl)(F)F)O
• InChI: InChI=1S/C2H3ClF2O2/c3-2(4,5)1(6)7/h1,6-7H
• InChIKey: NBVGJCUYDBSJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,2-difluoroethane-1,1-diol
• IUPAC Traditional name: 2-chloro-2,2-difluoroethane-1,1-diol
• Synonyms: 2-Chloro-2,2-difluoroethane-1,1-diol 95%

Database IDs

• CAS Number: 63034-47-9
• MDL Number: MFCD00042464
• PubChem SID: 162081043
• PubChem CID: 112984

CALCULATED PROPERTIES

• Acid pKa: 8.783153
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.27875584
• LogD (pH = 7.4): 0.26138118
• Log P: 0.27898183
• Molar Refractivity: 19.5761 cm^3
• Polarizability: 7.7023945 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.384
• Refractive Index: 1.384

Safety Information

• Storage Warning: Toxic