4,4,5,5,6,6,6-heptafluoro-1-phenylhexane-1,3-dione

• ChemBase ID: 6587
• Molecular Formular: C12H7F7O2
• Molecular Mass: 316.1716024
• Monoisotopic Mass: 316.033427
• SMILES: c1cccc(c1)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(c1ccccc1)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H7F7O2/c13-10(14,11(15,16)12(17,18)19)9(21)6-8(20)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: HNYZQPXURIQQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,6-heptafluoro-1-phenylhexane-1,3-dione
• IUPAC Traditional name: 4,4,5,5,6,6,6-heptafluoro-1-phenylhexane-1,3-dione
• Synonyms: 4,4,5,5,6,6,6-Heptafluoro-1-phenyl-1,3-hexanedione; 1-Phenyl-2H,2H-perfluorohexane-1,3-dione

Database IDs

• CAS Number: 53580-21-5
• MDL Number: MFCD00511283
• PubChem SID: 160969894
• PubChem CID: 2782584

CALCULATED PROPERTIES

• Acid pKa: 1.5773203
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1750263
• LogD (pH = 7.4): 1.1032476
• Log P: 4.286361
• Molar Refractivity: 56.7022 cm^3
• Polarizability: 20.65995 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70°C/0.1mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%