4,4,4-trifluorobutan-2-ol

• ChemBase ID: 98971
• Molecular Formular: C4H7F3O
• Molecular Mass: 128.0929896
• Monoisotopic Mass: 128.0448995
• SMILES: OC(CC(F)(F)F)C
• Canonical SMILES: CC(CC(F)(F)F)O
• InChI: InChI=1S/C4H7F3O/c1-3(8)2-4(5,6)7/h3,8H,2H2,1H3
• InChIKey: MZYWEUWEIXJBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutan-2-ol
• IUPAC Traditional name: 4,4,4-trifluoro-2-butanol
• Synonyms: 2-Hydroxy-4,4,4-trifluorobutane; 4,4,4-Trifluorobutan-2-ol

Database IDs

• CAS Number: 101054-93-7
• MDL Number: MFCD07784221
• PubChem SID: 162085282
• PubChem CID: 10285793

CALCULATED PROPERTIES

• Acid pKa: 15.365319
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.90453386
• LogD (pH = 7.4): 0.90453386
• Log P: 0.90453386
• Molar Refractivity: 22.582 cm^3
• Polarizability: 8.403209 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-98°C
• Flash Point: 54°C

Safety Information

• Storage Warning: Flammable