zirconium(4+) ion tetrakis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)

• ChemBase ID: 303408
• Molecular Formular: C20H4F24O8Zr
• Molecular Mass: 919.4266368
• Monoisotopic Mass: 917.85699837
• SMILES: C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.[Zr+4]
• Canonical SMILES: [O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[Zr+4]
• InChI: InChI=1S/4C5H2F6O2.Zr/c4*6-4(7,8)2(12)1-3(13)5(9,10)11;/h4*1,12H;/q;;;;+4/p-4/b4*2-1-
• InChIKey: BAXMCQVEJQWVJN-ZVXPXTILSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: zirconium(4+) ion tetrakis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: zirconium(4+) ion tetrakis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
• Synonyms: Zirconium hexafluoroacetonylacetonate; Zirconium(IV) hexafluoro-2,4-pentanedionate; 六氟乙酰丙酮锆(IV)

Database IDs

• CAS Number: 19530-02-0
• MDL Number: MFCD00079660

CALCULATED PROPERTIES

• Acid pKa: 3.7387822
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31378
• LogD (pH = 7.4): -1.2143137
• Log P: 2.0751166
• Molar Refractivity: 40.9013 cm^3
• Polarizability: 10.132205 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 40-43°C
• Boiling Point: 225°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338