4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol

• ChemBase ID: 93617
• Molecular Formular: C6H5F9O
• Molecular Mass: 264.0889288
• Monoisotopic Mass: 264.01966876
• SMILES: FC(C(C(F)(F)F)(CCO)C(F)(F)F)(F)F
• Canonical SMILES: OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H5F9O/c7-4(8,9)3(1-2-16,5(10,11)12)6(13,14)15/h16H,1-2H2
• InChIKey: BUPOXNIZANUQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol
• IUPAC Traditional name: 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol
• Synonyms: 3-(Nonafluoro-tert-butyl)propan-1-ol

Database IDs

• CAS Number: 14115-49-2
• MDL Number: MFCD00459229
• PubChem SID: 162080302
• PubChem CID: 2782627

CALCULATED PROPERTIES

• Acid pKa: 15.906585
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4856694
• LogD (pH = 7.4): 2.4856694
• Log P: 2.4856694
• Molar Refractivity: 33.9561 cm^3
• Polarizability: 12.35444 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-37°C
• Boiling Point: 134-135°C

Safety Information

• Storage Warning: Irritant