2-chloro-2,2-difluoroethan-1-ol

• ChemBase ID: 10594
• Molecular Formular: C2H3ClF2O
• Molecular Mass: 116.4944264
• Monoisotopic Mass: 115.98404884
• SMILES: FC(CO)(Cl)F
• Canonical SMILES: OCC(Cl)(F)F
• InChI: InChI=1S/C2H3ClF2O/c3-2(4,5)1-6/h6H,1H2
• InChIKey: KWSLNKPYNZTHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,2-difluoroethan-1-ol
• IUPAC Traditional name: 2-chloro-2,2-difluoroethanol
• Synonyms: 2-Chloro-2,2-difluoroethanol

Database IDs

• CAS Number: 464-00-6
• MDL Number: MFCD03452785
• PubChem SID: 160973901
• PubChem CID: 3864148

CALCULATED PROPERTIES

• Acid pKa: 11.792784
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6432055
• LogD (pH = 7.4): 0.6431882
• Log P: 0.64320576
• Molar Refractivity: 18.5462 cm^3
• Polarizability: 6.927762 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%