bis(3-[(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]-1H-inden-1-ide); dichlorozirconiumbis(ylium)

• ChemBase编号: 143082
• 分子式: C38H50Cl2Zr
• 平均质量: 668.9336
• 单一同位素质量: 666.23366096
• SMILES: C[C@@H]1CC[C@H]([C@H](C1)C1=C[CH-]c2c1cccc2)C(C)C.C[C@@H]1CC[C@H]([C@H](C1)C1=C[CH-]c2c1cccc2)C(C)C.Cl[Zr+2]Cl
• Canonical SMILES: C[C@@H]1CC[C@H]([C@H](C1)C1=C[CH-]c2c1cccc2)C(C)C.C[C@@H]1CC[C@H]([C@H](C1)C1=C[CH-]c2c1cccc2)C(C)C.Cl[Zr+2]Cl
• InChI: InChI=1S/2C19H25.2ClH.Zr/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q2*-1;;;+4/p-2/t2*14-,16+,19+;;;/m11.../s1
• InChIKey: METJRSFCXHPYKG-IZAHSXOQSA-L

名称和登记号

名称

• IUPAC标准名: bis(3-[(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]-1H-inden-1-ide); dichlorozirconiumbis(ylium)
• IUPAC传统名: bis(3-[(1S,2S,5R)-2-isopropyl-5-methylcyclohexyl]-1H-inden-1-ide); dichlorozirconiumbis(ylium)
• 别名: ZACA 催化剂; 二氯双(1-新甲基茚基)-锆; Dichlorobis[(1,2,3,3a,7a-η)-1-[(1S,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]-1H-inden-1-yl]-zirconium; ZACA catalyst; Dichlorobis(1-neomenthylindenyl)-zirconium

登记号

• CAS号: 148347-88-0
• MDL号: MFCD06798305
• PubChem SID: 162237305
• PubChem CID: 71310866

理论计算性质

• Acid pKa: 18.98069
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.908298
• LogD (pH = 7.4): 5.908298
• Log P: 6.5169
• 摩尔折射率: 82.6036 cm^3
• 极化性: 34.02352 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >195 °C (dec.)

安全信息

• 德国WGK号: nwg

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C38H50Cl2Zr

详细说明

Sigma Aldrich - 719072

Application
Prof. Ei-ich Negishi′s group has reported the Zirconium-Catalyzed Asymmetric Carboalumination of Alkenes (ZACA) reaction. The ZACA catalyst is a prototypical catalyst for asymmetric carbon-carbon bond formation, used for the efficient and selective synthesis of chiral organic compounds and natural products.5,6,7,8,9
Catalyst for:
• Carboalumination of alkenes1
• Asymmetric carboalumination2
• Intramolecular olefin coupling3
• Polymerization of propylene4
包装
100 mg in glass bottle