4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-phenylnonane-1,3-dione

• ChemBase ID: 93575
• Molecular Formular: C15H7F13O2
• Molecular Mass: 466.1941216
• Monoisotopic Mass: 466.02384632
• SMILES: O=C(CC(=O)c1ccccc1)C(C(F)(F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)c1ccccc1
• InChI: InChI=1S/C15H7F13O2/c16-10(17,9(30)6-8(29)7-4-2-1-3-5-7)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-5H,6H2
• InChIKey: JPSBONQIRUMUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-phenylnonane-1,3-dione
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-phenylnonane-1,3-dione
• Synonyms: 1-Phenyl-2H,2H-perfluorononane-1,3-dione

Database IDs

• CAS Number: 99338-16-6
• MDL Number: MFCD00156781
• PubChem SID: 162080260
• PubChem CID: 2782585

CALCULATED PROPERTIES

• Acid pKa: 1.5792358
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2772505
• LogD (pH = 7.4): 3.2051802
• Log P: 6.3882895
• Molar Refractivity: 70.7062 cm^3
• Polarizability: 26.106646 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 32-35°C
• Boiling Point: 152-153°C/14mm

Safety Information

• Storage Warning: Irritant