1,1,1-trifluorobutan-2-ol

• ChemBase ID: 93538
• Molecular Formular: C4H7F3O
• Molecular Mass: 128.0929896
• Monoisotopic Mass: 128.0448995
• SMILES: OC(CC)C(F)(F)F
• Canonical SMILES: CCC(C(F)(F)F)O
• InChI: InChI=1S/C4H7F3O/c1-2-3(8)4(5,6)7/h3,8H,2H2,1H3
• InChIKey: IBWNUWSYEJOUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluorobutan-2-ol
• IUPAC Traditional name: 1,1,1-trifluorobutan-2-ol
• Synonyms: 2-Hydroxy-1,1,1-trifluorobutane; 1-(Trifluoromethyl)propan-1-ol; 1,1,1-Trifluorobutan-2-ol 97%

Database IDs

• CAS Number: 431-36-7
• MDL Number: MFCD00462509
• PubChem SID: 162080223
• PubChem CID: 11332471

CALCULATED PROPERTIES

• Acid pKa: 11.417011
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3756161
• LogD (pH = 7.4): 1.3755748
• Log P: 1.3756166
• Molar Refractivity: 22.6542 cm^3
• Polarizability: 8.403853 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90.8-91.8°C/752mm
• Density: 1.166
• Refractive Index: 1.3403

Safety Information

• Storage Warning: Flammable