5,5,6,6,6-pentafluorohexane-2,4-dione

• ChemBase ID: 15276
• Molecular Formular: C6H5F5O2
• Molecular Mass: 204.094716
• Monoisotopic Mass: 204.0209705
• SMILES: CC(=O)CC(=O)C(C(F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(F)(F)F)(F)F)CC(=O)C
• InChI: InChI=1S/C6H5F5O2/c1-3(12)2-4(13)5(7,8)6(9,10)11/h2H2,1H3
• InChIKey: URZZSPYOFOTILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6,6,6-pentafluorohexane-2,4-dione
• IUPAC Traditional name: 5,5,6,6,6-pentafluorohexane-2,4-dione
• Synonyms: 5,5,6,6,6-Pentafluorohexane-2,4-dione

Database IDs

• CAS Number: 356-40-1
• MDL Number: MFCD00466808
• PubChem SID: 160978583
• PubChem CID: 2769662

CALCULATED PROPERTIES

• Acid pKa: 6.772058
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1385067
• LogD (pH = 7.4): 1.4425126
• Log P: 2.1611052
• Molar Refractivity: 31.7682 cm^3
• Polarizability: 11.716716 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%