4,4,5,5,6,6,6-heptafluorohexan-2-one

• ChemBase ID: 98374
• Molecular Formular: C6H5F7O
• Molecular Mass: 226.0921224
• Monoisotopic Mass: 226.02286232
• SMILES: FC(F)(F)C(C(F)(F)CC(=O)C)(F)F
• Canonical SMILES: CC(=O)CC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H5F7O/c1-3(14)2-4(7,8)5(9,10)6(11,12)13/h2H2,1H3
• InChIKey: HXAYZDVVQAKLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,6-heptafluorohexan-2-one
• IUPAC Traditional name: 4,4,5,5,6,6,6-heptafluorohexan-2-one
• Synonyms: 4,4,5,5,6,6,6-Heptafluorohexan-2-one

Database IDs

• CAS Number: 136909-72-3
• MDL Number: MFCD00153185
• PubChem SID: 162084812
• PubChem CID: 2782532

CALCULATED PROPERTIES

• Acid pKa: 9.791764
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.572506
• LogD (pH = 7.4): 2.5707707
• Log P: 2.5725281
• Molar Refractivity: 31.0902 cm^3
• Polarizability: 11.613543 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120°C

Safety Information

• Storage Warning: Irritant