chlororutheniumylium; bis(methanidylidyneoxidanium); pentaphenylcyclopenta-2,4-dien-1-ide

• ChemBase编号: 140431
• 分子式: C37H25ClO2Ru
• 平均质量: 638.1162
• 单一同位素质量: 638.05865672
• SMILES: [C-]#[O+].[C-]#[O+].c1ccc(cc1)C1=C([C-](C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.Cl[Ru+]
• Canonical SMILES: c1ccc(cc1)[C-]1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].Cl[Ru+]
• InChI: InChI=1S/C35H25.2CO.ClH.Ru/c1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34(29-22-12-4-13-23-29)35(30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28;2*1-2;;/h1-25H;;;1H;/q-1;;;;+2/p-1
• InChIKey: LXISPGKMYRYJGQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: chlororutheniumylium; bis(methanidylidyneoxidanium); pentaphenylcyclopenta-2,4-dien-1-ide
• IUPAC传统名: bis(carbon monoxide); chlororutheniumylium; pentaphenylcyclopenta-2,4-dien-1-ide
• 别名: 二羰基氯[(1,2,3,4,5,-η)-1,2,3,4,5-五苯基环-2,4-戊二烯-1-基)]钌; 氯二羰基(1,2,3,4,5-五苯基环戊二烯基)钌(II); Dicarbonylchloro[(1,2,3,4,5,-η)-1,2,3,4,5-pentaphenylcyclo-2,4-pentadien-1-yl)]ruthenium; Chlorodicarbonyl(1,2,3,4,5-pentaphenylcyclopentadienyl)ruthenium(II)

登记号

• CAS号: 677736-23-1
• MDL号: MFCD09265041
• PubChem SID: 24885021; 162234675
• PubChem CID: 71310416

理论计算性质

• Acid pKa: 9.584609
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 8.983381
• LogD (pH = 7.4): 8.980594
• Log P: 10.4093
• 摩尔折射率: 147.396 cm^3
• 极化性: 64.53731 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 152-167 °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: 26
• 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

• Empirical Formula (Hill Notation): C37H25ClO2Ru

详细说明

Sigma Aldrich - 686441

包装
1 g in glass bottle
250 mg in glass bottle
Legal Information
Kanata Chemical Technologies, Inc. 产品
Application
Reactant for:
• Synthesis of cyclopentadienyl ruthenium dicarbonyl catalyst1
• Ligand exchange2
• Formation of cyclopentadienyl ruthenium alkoxycarbonylcomplexes with coordinated C:C bonds3Catalyst for:
• (S)-Selective dynamic kinetic resolution of secondary alcohols4
• Stereoselective synthesis of neonicorinoide pesticide derivatives5
• Divergent asymmetric synthesis of 3,5-disubstituted piperidines6
Citation
用于与酶共同作用，通过动态动力学拆分来催化不对称转化的金属催化剂7

Sigma Aldrich - 669156

包装
100 mg in glass bottle
Application
Reactant for:
• Synthesis of cyclopentadienyl ruthenium dicarbonyl catalyst1
• Ligand exchange2
• Formation of cyclopentadienyl ruthenium alkoxycarbonylcomplexes with coordinated C:C bonds3Catalyst for:
• (S)-Selective dynamic kinetic resolution of secondary alcohols4
• Stereoselective synthesis of neonicorinoide pesticide derivatives5
• Divergent asymmetric synthesis of 3,5-disubstituted piperidines6