7,7,8,8,8-pentafluorooctan-1-ol

• ChemBase ID: 93033
• Molecular Formular: C8H13F5O
• Molecular Mass: 220.180236
• Monoisotopic Mass: 220.08865614
• SMILES: FC(F)(F)C(CCCCCCO)(F)F
• Canonical SMILES: OCCCCCCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C8H13F5O/c9-7(10,8(11,12)13)5-3-1-2-4-6-14/h14H,1-6H2
• InChIKey: JVIIYFXMBLZGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7,8,8,8-pentafluorooctan-1-ol
• IUPAC Traditional name: 7,7,8,8,8-pentafluorooctan-1-ol
• Synonyms: 7,7,8,8,8-Pentafluorooctan-1-ol; 6-(Pentafluoroethyl)hexan-1-ol

Database IDs

• CAS Number: 161981-34-6
• MDL Number: MFCD00153222
• PubChem SID: 162079731
• PubChem CID: 2775949

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.8194888
• LogD (pH = 7.4): 2.8194888
• Log P: 2.8194888
• Molar Refractivity: 41.8028 cm^3
• Polarizability: 15.376775 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.843943
• H Acceptors: 1

PROPERTIES

Physical Property

• Boiling Point: 65°C/14mm
• Density: 1.6

Safety Information

• Storage Warning: Flammable