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

• ChemBase编号: 303408
• 分子式: C20H4F24O8Zr
• 平均质量: 919.4266368
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: zirconium(4+) ion tetrakis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
• IUPAC传统名: zirconium(4+) ion tetrakis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
• 别名: 六氟乙酰丙酮锆(IV); Zirconium hexafluoroacetonylacetonate; Zirconium(IV) hexafluoro-2,4-pentanedionate

登记号

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

理论计算性质

• Acid pKa: 3.7387822
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.31378
• LogD (pH = 7.4): -1.2143137
• Log P: 2.0751166
• 摩尔折射率: 40.9013 cm^3
• 极化性: 10.132205 Å^3
• 极化表面积: 40.13 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Crystalline
• 熔点: 40-43°C
• 沸点: 225°C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P280G-P305+P351+P338