5,5,6,6,7,7,7-heptafluoroheptane-2,4-dione

• ChemBase ID: 6487
• Molecular Formular: C7H5F7O2
• Molecular Mass: 254.1022224
• Monoisotopic Mass: 254.01777694
• SMILES: O=C(CC(=O)C)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)CC(=O)C
• InChI: InChI=1S/C7H5F7O2/c1-3(15)2-4(16)5(8,9)6(10,11)7(12,13)14/h2H2,1H3
• InChIKey: QHBCZMRCKGKVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6,6,7,7,7-heptafluoroheptane-2,4-dione
• IUPAC Traditional name: 5,5,6,6,7,7,7-heptafluoroheptane-2,4-dione
• Synonyms: 1,1,1,2,2,3,3-Heptafluoro-4,6-heptanedione; 1,1,1,2,2,3,3-Heptafluoroheptane-4,6-dione

Database IDs

• CAS Number: 356-30-9
• MDL Number: MFCD00511282
• PubChem SID: 160969794
• PubChem CID: 2774908

CALCULATED PROPERTIES

• Acid pKa: 1.5467892
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.25415942
• LogD (pH = 7.4): -0.32143348
• Log P: 2.8617477
• Molar Refractivity: 36.4362 cm^3
• Polarizability: 13.573532 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-57°C/38mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%