zirconium(4+) ion tetrakis(1,1,1-trifluoro-4-oxopent-2-en-2-olate)

• ChemBase ID: 99949
• Molecular Formular: C20H16F12O8Zr
• Molecular Mass: 703.5410784
• Monoisotopic Mass: 701.97006011
• SMILES: [Zr+4].FC(/C(=C/C(=O)C)/[O-])(F)F.FC(/C(=C/C(=O)C)/[O-])(F)F.FC(F)(F)/C(=C/C(=O)C)/[O-].FC(F)(F)/C(=C/C(=O)C)/[O-]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C(F)(F)F.[O-]/C(=C\C(=O)C)/C(F)(F)F.[O-]/C(=C\C(=O)C)/C(F)(F)F.[O-]/C(=C\C(=O)C)/C(F)(F)F.[Zr+4]
• InChI: InChI=1S/4C5H5F3O2.Zr/c4*1-3(9)2-4(10)5(6,7)8;/h4*2,10H,1H3;/q;;;;+4/p-4
• InChIKey: WYYHZWGGPPBCMA-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: zirconium(4+) ion tetrakis(1,1,1-trifluoro-4-oxopent-2-en-2-olate); zirconium(4+) ion tetrakis((2Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: zirconium(4+) ion tetrakis(1,1,1-trifluoro-4-oxopent-2-en-2-olate); zirconium(4+) ion tetrakis((2Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
• Synonyms: Zirconium trifluoroacetylacetonate 98%; Zirconium(IV) trifluoroacetylacetonate; Zirconium(IV) 1,1,1-trifluoro-2,4-pentanedionate; 1,1,1-三氟-2,4-戊二酮锆(IV)

Database IDs

• CAS Number: 17499-68-2
• MDL Number: MFCD00015317
• PubChem SID: 162086195
• PubChem CID: 44717732

CALCULATED PROPERTIES

• Acid pKa: 4.7207155
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.09748985
• LogD (pH = 7.4): -1.6800448
• Log P: 0.942788
• Molar Refractivity: 39.8911 cm^3
• Polarizability: 9.87203 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in toluene. Slightly soluble in THF and methylene chloride. Insoluble in water
• Apperance: Crystalline
• Melting Point: 125-128°C
• Boiling Point: 235°C dec.

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98+%