zirconium(4+) ion bis(cyclopenta-2,4-dien-1-ide) oxolane ditrifluoromethanesulfonate

• ChemBase编号: 148894
• 分子式: C16H18F6O7S2Zr
• 平均质量: 591.6543392
• 单一同位素质量: 589.94451824
• SMILES: C1CCOC1.C1=C[CH-]C=C1.C1=C[CH-]C=C1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Zr+4]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.C1CCCO1.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.[Zr+4]
• InChI: InChI=1S/2C5H5.C4H8O.2CHF3O3S.Zr/c3*1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h2*1-5H;1-4H2;2*(H,5,6,7);/q2*-1;;;;+4/p-2
• InChIKey: PBEWNPDBTAIIFH-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: zirconium(4+) ion bis(cyclopenta-2,4-dien-1-ide) oxolane ditrifluoromethanesulfonate
• IUPAC传统名: zirconium(4+) ion bis(cyclopentadienide) tetrahydrofuran ditriflate
• 别名: 二(环戊二烯基)锆(IV) 双(三氟甲磺酸基) THF 络合物; 二茂锆双(三氟甲磺酸基) THF 络合物; 双(环戊二烯基)锆(IV) 双(三氟甲磺酸基) THF 络合物; 双三氟甲磺酸二茂锆四氢呋喃络合物; 二(环戊二烯基)锆双(三氟甲磺酸基) THF 络合物; Bis(cyclopentadienyl)zirconium(IV) bis(trifluoromethanesulfonate) THF complex; Di(cyclopentadienyl)zirconium(IV) bis(trifluoromethanesulfonate) THF complex; Zirconocene bis(trifluoromethanesulfonate) THF complex; Bis(cyclopentadienyl)zirconium(IV) bis(trifluoromethanesulfonate)tetrahydrofuran complex; Di(cyclopentadienyl)zirconium bis(trifluoromethanesulfonate) THF complex; Bis(cyclopentadienyl)zirconium bis(trifluoromethanesulfonate) tetrahydrofuran complex

登记号

• CAS号: 89672-77-5
• MDL号: MFCD00192583
• PubChem SID: 162243066; 24865920
• PubChem CID: 71311370

理论计算性质

• Acid pKa: -3.4301212
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• 摩尔折射率: 15.8602 cm^3
• 极化性: 7.460577 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 174.2 °F; 79 °C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 16-26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 纯度: ≥97.0%; 97%
• 级别: purum
• Empirical Formula (Hill Notation): C12H10F6O6S2Zr · C4H8O

详细说明

Sigma Aldrich - 416673

包装
1 g in glass bottle
Application
Reagent for synthesis of β-hFSH with Chitobiose units1Reactant for polyoxometalate transfer for synthesis of zirconocene polyoxometalate2Transition metal based Lewis acid catalyst3Catalyst for:
• Mukaiyama cross-aldol reactions4
• Diels-Alder reactions5

Sigma Aldrich - 96602

Other Notes
Diels-Alder 反应催化剂1；Mukaiyama 交叉羟醛反应催化剂2