4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-one

• ChemBase ID: 99024
• Molecular Formular: C9H5F13O
• Molecular Mass: 376.1146416
• Monoisotopic Mass: 376.01328164
• SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(F)C(F)(C(F)(F)CC(=O)C)F
• Canonical SMILES: CC(=O)CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H5F13O/c1-3(23)2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3
• InChIKey: RRFHTSQSIQEIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-one
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-one
• Synonyms: 1H,1H,1H,3H,3H-Perfluorononan-2-one

Database IDs

• CAS Number: 77893-60-8
• MDL Number: MFCD00156021
• PubChem SID: 162085326
• PubChem CID: 2776251

CALCULATED PROPERTIES

• Acid pKa: 10.130602
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.674446
• LogD (pH = 7.4): 4.67365
• Log P: 4.674456
• Molar Refractivity: 45.0942 cm^3
• Polarizability: 17.300419 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 41°C/0.5mm

Safety Information

• Storage Warning: Irritant