2,2-difluoropropan-1-ol

• ChemBase ID: 94111
• Molecular Formular: C3H6F2O
• Molecular Mass: 96.0759464
• Monoisotopic Mass: 96.03867125
• SMILES: OCC(C)(F)F
• Canonical SMILES: OCC(F)(F)C
• InChI: InChI=1S/C3H6F2O/c1-3(4,5)2-6/h6H,2H2,1H3
• InChIKey: CKLONJANQGBREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoropropan-1-ol
• IUPAC Traditional name: 2,2-difluoropropan-1-ol
• Synonyms: 2,2-Difluoro-1-hydroxypropane; 2,2-Difluoropropan-1-ol

Database IDs

• CAS Number: 33420-52-9
• MDL Number: MFCD07782150
• PubChem SID: 162080766
• PubChem CID: 13394818

CALCULATED PROPERTIES

• Acid pKa: 12.860711
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.19582139
• LogD (pH = 7.4): 0.1958199
• Log P: 0.1958214
• Molar Refractivity: 17.8435 cm^3
• Polarizability: 6.644085 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-99°C
• Flash Point: 20°C
• Density: 1.185

Safety Information

• Storage Warning: Flammable/Harmful/Irritant