1,1,1,2,2-pentafluoropentan-3-ol

• ChemBase ID: 94431
• Molecular Formular: C5H7F5O
• Molecular Mass: 178.100496
• Monoisotopic Mass: 178.04170594
• SMILES: FC(C(F)(F)C(CC)O)(F)F
• Canonical SMILES: CCC(C(C(F)(F)F)(F)F)O
• InChI: InChI=1S/C5H7F5O/c1-2-3(11)4(6,7)5(8,9)10/h3,11H,2H2,1H3
• InChIKey: FWPGXSVOFOMNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2-pentafluoropentan-3-ol
• IUPAC Traditional name: 1,1,1,2,2-pentafluoropentan-3-ol
• Synonyms: 1,1,1,2,2-Pentafluoropentan-3-ol

Database IDs

• CAS Number: 378-71-2
• MDL Number: MFCD07784220
• PubChem SID: 162081085
• PubChem CID: 220635

CALCULATED PROPERTIES

• Acid pKa: 12.320755
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0762591
• LogD (pH = 7.4): 2.0762541
• Log P: 2.0762594
• Molar Refractivity: 27.3222 cm^3
• Polarizability: 10.225887 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable