bis(chloroiridium); bis(cycloocta-1,5-diene)

• ChemBase编号: 140615
• 分子式: C16H24Cl2Ir2
• 平均质量: 671.70176
• 单一同位素质量: 672.05135813
• SMILES: C1C=CCCC=CC1.C1C=CCCC=CC1.Cl[Ir].Cl[Ir]
• Canonical SMILES: C1CC=CCCC=C1.C1CC=CCCC=C1.[Ir]Cl.[Ir]Cl
• InChI: InChI=1S/2C8H12.2ClH.2Ir/c2*1-2-4-6-8-7-5-3-1;;;;/h2*1-2,7-8H,3-6H2;2*1H;;/q;;;;2*+1/p-2
• InChIKey: ZFOUDQNHNLDNLD-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: bis(chloroiridium); bis(cycloocta-1,5-diene)
• IUPAC传统名: bis(1,5-cyclooctadiene); bis(chloroiridium)
• 别名: 1,5-环辛二烯氯化铱(I)二聚体; 二-μ-氯双[(1,2,5,6-η)-1,5-环辛二烯]二铱; 氯代-1,5-环戊二烯铱二聚体; 氯化铱(I) 1,5-环辛二烯络合物二聚体; 双(1,5-环辛二烯)氯化铱(I)二聚体; (1,5-环辛二烯)二氯化铱(I)二聚体; [Ir(1,5-cod)Cl]2; [Ir(cod)Cl]2; 1,5-Cyclooctadiene-iridium(I) chloride dimer; Chloro(1,5-cyclooctadiene)iridium(I) dimer; Di-μ-chlorobis[(1,2,5,6-η)-1,5-cyclooctadiene]diiridium; Iridium(I) chloride 1,5-cyclooctadiene complex dimer; Bis(1,5-cyclooctadiene)diiridium(I) dichloride; Bis(1,5-cyclooctadiene)diiridium(I) dichloride; Chloro(1,5-cyclooctadiene)iridium(I) dimer

登记号

• CAS号: 12112-67-3
• EC号: 235-170-7
• MDL号: MFCD00012414
• PubChem SID: 24856629

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.832706
• LogD (pH = 7.4): 2.832706
• Log P: 2.832706
• 摩尔折射率: 39.0412 cm^3
• 极化性: 14.319889 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Soluble in chloroform, toluene. Slightly soluble in acetone, alcohol.
• 外观: Crystalline powder
• 熔点: 190°C dec.; 205 °C (dec.)(lit.)

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: 26
• TSCA收录: 否
• 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, Gloves

产品相关信息

• 纯度: 97%; Ir 57.2%
• Empirical Formula (Hill Notation): C16H24Cl2Ir2

详细说明

Sigma Aldrich - 275131

Application
用于不对称烯丙基取代的金属前体。1
包装
100, 500 mg in glass bottle

Sigma Aldrich - 683094

包装
2 g in glass bottle
500 mg in glass bottle
Legal Information
Umicore 产品
Application
Umicore Precatalysts for Asymmetric and Cross-Coupling CatalysisMetal precursor for asymmetric allylic substitutions.1

参考文献

• Catalyst precursor for asymmetric hydrogenation: Angew. Chem. Int. Ed., 37, 2897 (1998).
• Effective catalyst for the reaction of alcohols with vinyl acetate to give vinyl ethers: J. Am. Chem. Soc., 124, 1590 (2002).
• With catalytic amounts of dppp (1,3-Bis(diphenylphosphino)propane, A12931) and Cs₂CO₃, a transfer hydrogenation system with 2-propanol as the H source can reduce both olefinic double bonds and carbonyl groups; for ɑ?-unsaturated ketones, selective reduction to saturated ketones can be achieved: J. Org. Chem., 66, 4710 (2001).
• In the presence of a phosphite, catalyzes displacements by carbon nucleophiles at the more substituted position in allylic systems: Angew Chem. Int. Ed., 36, 263 (1997); J. Am. Chem. Soc., 120, 8647 (1998).
• Catalyst for Miyaura and Hartwig's direct boronylation of arenes with Bis(pinacolato)diboron, L16088: J. Am. Chem. Soc., 124, 390 (2002):