[(2,2-dimethylpropanoyl)oxy](phenyl)-λ3-iodanyl 2,2-dimethylpropanoate

• ChemBase编号: 140570
• 分子式: C16H23IO4
• 平均质量: 406.25589
• 单一同位素质量: 406.06410722
• SMILES: CC(C)(C)C(=O)O[I](c1ccccc1)OC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)O[I](c1ccccc1)OC(=O)C(C)(C)C
• InChI: InChI=1S/C16H23IO4/c1-15(2,3)13(18)20-17(12-10-8-7-9-11-12)21-14(19)16(4,5)6/h7-11H,1-6H3
• InChIKey: DZKPLZUSZXYHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethylpropanoyl)oxy](phenyl)-λ^3-iodanyl 2,2-dimethylpropanoate
• IUPAC传统名: [(2,2-dimethylpropanoyl)oxy](phenyl)-λ^3-iodanyl 2,2-dimethylpropanoate
• 别名: (二-叔丁基羰基氧碘代)苯; 2,2-二甲基丙酸，苯基碘络合物; 二-(新戊酰氧)碘苯; 双(2,2-二甲基丙酸根-O)碘代苯; 双(叔丁基羰基氧)碘苯; (Di-tert-butylcarbonyloxyiodo)benzol; 2,2-Dimethylpropanoic acid, phenyliodine complex; Bis(2,2-dimethylpropanoato-O)phenyliodide; Di-(Pivaloyloxy)iodobenzene; Bis(tert-butylcarbonyloxy)iodobenzene

登记号

• CAS号: 57357-20-7
• MDL号: MFCD08276835
• PubChem SID: 24884583; 162234813
• PubChem CID: 11846058

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.777977
• LogD (pH = 7.4): 5.777977
• Log P: 5.777977
• 摩尔折射率: 89.6521 cm^3
• 极化性: 36.795784 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 104-109 °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: 97%
• Empirical Formula (Hill Notation): C16H23IO4

详细说明

Sigma Aldrich - 662283

Application
与 Rh2(esp)2 催化剂 (662623) 共同用于 C-H 键胺化的高价碘试剂。7
Rh2(esp)2: An Exceptionally Efficient and Selective Catalyst for C-H AminationReagent for:
• Preparation of α,β-unsaturated-γ-lactams via Rh-catalyzed C-H amination of allene carbamates, then Ru-catalyzed cyclocarbonylation1
• Palladium-catalyzed diamination2
• Preparation of functionalized bicyclic heterocyclic compounds by rhodium-catalyzed allene amidation and cyclization3
• Preparation of piperidine and pyrrolidine derivatives via copper-catalyzed intramolecular aminoacetoxylation of aminoolefins4
• C-H acyloxylation of arenes5
• Hypervalent iodine oxidant6
包装
5, 25 g in glass bottle