3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-one

• ChemBase ID: 99017
• Molecular Formular: C8H3F13O
• Molecular Mass: 362.0880616
• Monoisotopic Mass: 361.99763158
• SMILES: FC(F)(C(F)(C(F)(F)C(=O)C)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: CC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H3F13O/c1-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H3
• InChIKey: IWJCXMJWFQQWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-one
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-one
• Synonyms: 1H,1H,1H-Perfluorooctan-2-one

Database IDs

• MDL Number: MFCD00401622
• PubChem SID: 162085319
• PubChem CID: 2776293

CALCULATED PROPERTIES

• Acid pKa: 14.47327
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7418222
• LogD (pH = 7.4): 4.741822
• Log P: 4.7418222
• Molar Refractivity: 40.545 cm^3
• Polarizability: 15.707335 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66°C/70mm

Safety Information

• Storage Warning: Irritant