bis(cyclopenta-2,4-dien-1-yl)(hydrido)zirconio trifluoromethanesulfonate

• ChemBase编号: 93424
• 分子式: C11H10F3O3SZr
• 平均质量: 370.4795096
• 单一同位素质量: 368.93497884
• SMILES: [Zr](C1C=CC=C1)(C1C=CC=C1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)O[Zr](C1C=CC=C1)C1C=CC=C1)(F)F
• InChI: InChI=1S/2C5H5.CHF3O3S.Zr/c2*1-2-4-5-3-1;2-1(3,4)8(5,6)7;/h2*1-5H;(H,5,6,7);/q;;;+1/p-1
• InChIKey: PYUFWTAUBXXULC-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: bis(cyclopenta-2,4-dien-1-yl)(hydrido)zirconio trifluoromethanesulfonate
• IUPAC传统名: bis(cyclopenta-2,4-dien-1-yl)(hydrido)zirconio trifluoromethanesulfonate
• 别名: Bis(cyclopentadienyl)zirconium(IV) hydride trifluoromethanesulphonate

登记号

• MDL号: MFCD04126438
• PubChem SID: 162080109
• PubChem CID: 44717191

理论计算性质

• Acid pKa: 13.2056875
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.546
• LogD (pH = 7.4): 3.5459993
• Log P: 3.546
• 摩尔折射率: 63.8933 cm^3
• 极化性: 27.557388 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

详细说明

Apollo Scientific Ltd - PC0771

Soluble type of Schwartz's reagent