yttrium(3+) ion tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)

• ChemBase编号: 99932
• 分子式: C15H3F18O6Y
• 平均质量: 710.0578276
• 单一同位素质量: 709.87006878
• SMILES: [Y+3].FC(/C(=C/C(=O)C(F)(F)F)/[O-])(F)F.FC(F)(F)/C(=C/C(=O)C(F)(F)F)/[O-].FC(F)(F)/C(=C/C(=O)C(F)(F)F)/[O-]
• 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.[Y+3]
• InChI: InChI=1S/3C5H2F6O2.Y/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*1,12H;/q;;;+3/p-3
• InChIKey: VJOUMINOGFSOBW-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: yttrium(3+) ion tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate); yttrium(3+) ion tris((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
• IUPAC传统名: yttrium(3+) tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate); yttrium(3+) ion tris((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
• 别名: 六氟-乙酰丙酮钇(III); Yttrium(III) hexafluoroacetylacetonate 98%; Yttrium hexafluoroacetylacetonate; Yttrium(III) hexafluoro-2,4-pentanedionate

登记号

• CAS号: 18911-76-7
• MDL号: MFCD00064764
• PubChem SID: 162086178
• PubChem CID: 5708907

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: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Crystalline
• 熔点: 166-170°C; 166-170°C

安全信息

• 保存注意事项: Irritant
• 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: 26-37-60
• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A