1,1,1,2,3,3-hexafluoropropan-2-ol

• ChemBase ID: 127677
• Molecular Formular: C3H2F6O
• Molecular Mass: 168.0377992
• Monoisotopic Mass: 168.000984
• SMILES: FC(F)(F)C(F)(O)C(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)O)F
• InChI: InChI=1S/C3H2F6O/c4-1(5)2(6,10)3(7,8)9/h1,10H
• InChIKey: NMFQPFSIPWZZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3-hexafluoropropan-2-ol
• IUPAC Traditional name: hexafluoro-2-propanol
• Synonyms: Hexafluoro isopropanol; Hexafluoroisopropanol; Hexafluoroisopropyl alcohol; HFIP; Hexafluoro-2-propanol

Database IDs

• CAS Number: 920-66-1
• PubChem SID: 162221995
• PubChem CID: 13529; 13350568
• Chemspider ID: 10606755
• Wikipedia Title: Hexafluoro-2-propanol

CALCULATED PROPERTIES

• Acid pKa: 5.301219
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1222602
• LogD (pH = 7.4): -0.5175045
• Log P: 1.5332688
• Molar Refractivity: 18.0284 cm^3
• Polarizability: 7.093023 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Miscible; Miscible, 100 g/100 ml (25 °C) in water
• Apperance: Colorless liquid
• Melting Point: −3.3 °C (269 K)
• Boiling Point: 58.2 °C (331 K)
• Flash Point: >100 °C (373 K)
• Density: 1.596 g/ml, liquid
• Viscosity: 1.65 cP at 20 °C

Safety Information

• RTECS: UB6450000
• Risk Statements: R20/22, R34, R41
• Safety Statements: S26, S36/37/39, S45
• Main Hazard: Corrosive (C)
• NFPA704:
  

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