4,4,5,5,6,6,6-heptafluorohexan-1-ol

• ChemBase ID: 11969
• Molecular Formular: C6H7F7O
• Molecular Mass: 228.1080024
• Monoisotopic Mass: 228.03851238
• SMILES: C(CO)CC(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: OCCCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H7F7O/c7-4(8,2-1-3-14)5(9,10)6(11,12)13/h14H,1-3H2
• InChIKey: VACKBPFJJWRSAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,6-heptafluorohexan-1-ol
• IUPAC Traditional name: 4,4,5,5,6,6,6-heptafluorohexan-1-ol
• Synonyms: 4,4,5,5,6,6,6-Heptafluorohexan-1-ol; 4,4,5,5,6,6,6-Heptafluorohexan-1-ol; 3-(Perfluoropropyl)propan-1-ol; 1,1,1,2,2,3,3-Heptafluoro-6-hydroxyhexane; 1H,1H,2H,2H,3H,3H-Perfluorohexan-1-ol

Database IDs

• CAS Number: 679-02-7
• MDL Number: MFCD00077554
• PubChem SID: 160975276
• PubChem CID: 2774911

CALCULATED PROPERTIES

• Acid pKa: 15.96385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1864254
• LogD (pH = 7.4): 2.1864254
• Log P: 2.1864254
• Molar Refractivity: 32.6678 cm^3
• Polarizability: 12.0876665 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-141°C/745mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%