4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexan-1-ol

• ChemBase ID: 97587
• Molecular Formular: C7H7F9O
• Molecular Mass: 278.1155088
• Monoisotopic Mass: 278.03531882
• SMILES: FC(C(CCCO)(C(C(F)(F)F)(F)F)F)(F)F
• Canonical SMILES: OCCCC(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C7H7F9O/c8-4(2-1-3-17,6(11,12)13)5(9,10)7(14,15)16/h17H,1-3H2
• InChIKey: WHNVWOCZLNZDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexan-1-ol
• IUPAC Traditional name: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexan-1-ol
• Synonyms: 4,5,5,6,6,6-Hexafluoro-4-(trifluoromethyl)hexan-1-ol 97%

Database IDs

• MDL Number: MFCD00155859
• PubChem SID: 162084185
• PubChem CID: 2775052

CALCULATED PROPERTIES

• Acid pKa: 15.968374
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8541062
• LogD (pH = 7.4): 2.8541062
• Log P: 2.8541062
• Molar Refractivity: 37.4995 cm^3
• Polarizability: 13.972614 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-84°C/35mm

Safety Information

• Storage Warning: Irritant