4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptane-1,3-dione

• ChemBase ID: 93574
• Molecular Formular: C13H7F9O2
• Molecular Mass: 366.1791088
• Monoisotopic Mass: 366.03023344
• SMILES: O=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(=O)c1ccccc1
• Canonical SMILES: O=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(=O)c1ccccc1
• InChI: InChI=1S/C13H7F9O2/c14-10(15,11(16,17)12(18,19)13(20,21)22)9(24)6-8(23)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: MYWBHGPUNSBHHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptane-1,3-dione
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptane-1,3-dione
• Synonyms: 1-Phenyl-2H,2H-perfluoroheptane-1,3-dione

Database IDs

• CAS Number: 168920-97-6
• MDL Number: MFCD04039183
• PubChem SID: 162080259
• PubChem CID: 2782583

CALCULATED PROPERTIES

• Acid pKa: 1.5791477
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8759514
• LogD (pH = 7.4): 1.8038945
• Log P: 4.9870043
• Molar Refractivity: 61.3702 cm^3
• Polarizability: 22.448448 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant