1-[2-(4,5,6,7-tetrahydro-2H-inden-2-id-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-inden-2-ide; dichlorozirconiumbis(ylium)

• ChemBase编号: 149472
• 分子式: C20H24Cl2Zr
• 平均质量: 426.53456
• 单一同位素质量: 424.03021013
• SMILES: C1CCC2=C([CH-]C=C2C1)CCC1=C2C(=C[CH-]1)CCCC2.Cl[Zr+2]Cl
• Canonical SMILES: C1CCC2=C[CH-]C(=C2C1)CCC1=C2CCCCC2=C[CH-]1.Cl[Zr+2]Cl
• InChI: InChI=1S/C20H24.2ClH.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;;/h9-12H,1-8,13-14H2;2*1H;/q-2;;;+4/p-2
• InChIKey: SHESCSHSEDIGEY-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,5,6,7-tetrahydro-2H-inden-2-id-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-inden-2-ide; dichlorozirconiumbis(ylium)
• IUPAC传统名: 1-[2-(4,5,6,7-tetrahydro-2H-inden-2-id-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-inden-2-ide; dichlorozirconiumbis(ylium)
• 别名: [rac-乙烯双(4,5,6,7-四氢-1-茚基)]二氯化锆(IV); [(R,R)-乙烯双(4,5,6,7-四氢-1-茚基)]二氯化锆(IV); [(S,S)-乙烯双(4,5,6,7-四氢-1-茚基)]二氯化锆(IV); Dichloro[rel-(7aR,7′aR)-1,2-ethanediylbis[(1,2,3,3a,7a-η)-4,5,6,7-tetrahydro-1H-inden-1-ylidene]]zirconium; Dichloro[rac-ethylenebis(4,5,6,7-tetrahydro-1-indenyl)]zirconium(IV); Dichloro[(R,R)-ethylenebis(4,5,6,7-tetrahydro-1-indenyl)]zirconium(IV); Dichloro[(S,S)-ethylenebis(4,5,6,7-tetrahydro-1-indenyl)]zirconium(IV)

登记号

• CAS号: 150131-28-5; 109429-79-0; 100163-29-9
• MDL号: MFCD00672123
• PubChem SID: 24877859; 162243637; 24877844; 24877845
• PubChem CID: 71311414

理论计算性质

• Acid pKa: 15.696604
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.8452644
• LogD (pH = 7.4): 4.8452644
• Log P: 7.3724
• 摩尔折射率: 86.6746 cm^3
• 极化性: 33.253742 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 160-165 °C(lit.); 163-167 °C(lit.); 267-271 °C(lit.)
• 比旋光度: [α]20/D +93°, c = 0.07 in methylene chloride; [α]20/D -89°, c = 1 in chloroform

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 22-34; 36/37/38
• 安全公开号: 26-36; 26-36/37/39-45
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger; Warning
• GHS危险声明: H302-H314; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280-P305 + P351 + P338-P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C20H24Cl2Zr

详细说明

Sigma Aldrich - 531839

包装
100 mg in glass bottle

Sigma Aldrich - 531847

包装
100 mg in glass bottle
Application

• Chiral Ziegler-Natta catalyst1

Sigma Aldrich - 532126

包装
500 mg in glass bottle
Application
Catalyst for:
• Regiochemistry in Negishi carboaluminations1
• Polymerization of olefins2
• Diastereoselective intramolecular olefin alkylations3
• Asymmetric carbomagnesiation4
• Reduction of esters to alcohols5
• Enantioselective synthesis of allylic amines6