5,5,6,6,7,7,8,8,9,9,9-undecafluorononane-2,4-dione

• ChemBase ID: 15299
• Molecular Formular: C9H5F11O2
• Molecular Mass: 354.1172352
• Monoisotopic Mass: 354.01138982
• SMILES: CC(=O)CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CC(=O)CC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H5F11O2/c1-3(21)2-4(22)5(10,11)6(12,13)7(14,15)8(16,17)9(18,19)20/h2H2,1H3
• InChIKey: YKIGIKLABXBCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6,6,7,7,8,8,9,9,9-undecafluorononane-2,4-dione
• IUPAC Traditional name: 5,5,6,6,7,7,8,8,9,9,9-undecafluorononane-2,4-dione
• Synonyms: 5,5,6,6,7,7,8,8,9,9,9-Undecafluorononane-2,4-dione

Database IDs

• CAS Number: 75824-01-0
• MDL Number: MFCD06248902
• PubChem SID: 160978606
• PubChem CID: 12603765

CALCULATED PROPERTIES

• Acid pKa: 7.282931
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.255937
• LogD (pH = 7.4): 3.8999078
• Log P: 4.2630334
• Molar Refractivity: 45.7722 cm^3
• Polarizability: 17.337933 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%