bis(3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid); dirhodium

• ChemBase编号: 139819
• 分子式: C32H44O8Rh2
• 平均质量: 762.49796
• 单一同位素质量: 762.11462637
• SMILES: CC(C)(Cc1cccc(c1)CC(C)(C)C(=O)O)C(=O)O.CC(C)(Cc1cccc(c1)CC(C)(C)C(=O)O)C(=O)O.[Rh][Rh]
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)CC(C(=O)O)(C)C)(C)C.OC(=O)C(Cc1cccc(c1)CC(C(=O)O)(C)C)(C)C.[Rh][Rh]
• InChI: InChI=1S/2C16H22O4.2Rh/c2*1-15(2,13(17)18)9-11-6-5-7-12(8-11)10-16(3,4)14(19)20;;/h2*5-8H,9-10H2,1-4H3,(H,17,18)(H,19,20)
• InChIKey: OBMUTUNJWNQIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid); dirhodium
• IUPAC传统名: bis(3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid); dirhodium
• 别名: 双[(α,α,α′,α′-四甲基-1,3-苯二丙酸)铑]; Rh2(esp)2; Bis[rhodium(α,α,α′,α′-tetramethyl-1,3-benzenedipropionic acid)]

登记号

• CAS号: 819050-89-0
• MDL号: MFCD08457636
• PubChem SID: 162234067; 24884595
• PubChem CID: 16218143

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.313037
• LogD (pH = 7.4): -1.1944817
• Log P: 4.3358808
• 摩尔折射率: 76.0262 cm^3
• 极化性: 29.771084 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false
• Acid pKa: 4.1630015

分子性质

理化性质

• 熔点: >300 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 96%
• Empirical Formula (Hill Notation): C32H40O8Rh2

详细说明

Sigma Aldrich - 662623

Application
叔位、苄位 C-H 键分子间胺化反应的有效催化剂。1
Rh2(esp)2: An Exceptionally Efficient and Selective Catalyst for C-H Amination
包装
100, 500 mg in glass bottle