(pentafluorophenyl)[(trifluoroacetyl)oxy]-λ3-iodanyl 2,2,2-trifluoroacetate

• ChemBase编号: 98051
• 分子式: C10F11IO4
• 平均质量: 519.9915052
• 单一同位素质量: 519.8665669
• SMILES: [I](c1c(c(c(c(c1F)F)F)F)F)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)O[I](c1c(F)c(F)c(c(c1F)F)F)OC(=O)C(F)(F)F
• InChI: InChI=1S/C10F11IO4/c11-1-2(12)4(14)6(5(15)3(1)13)22(25-7(23)9(16,17)18)26-8(24)10(19,20)21
• InChIKey: OQWAXRPJEPTTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pentafluorophenyl)[(trifluoroacetyl)oxy]-λ^3-iodanyl 2,2,2-trifluoroacetate; (pentafluorophenyl)[(trifluoroacetyl)oxy]-$l^{3}-iodanyl 2,2,2-trifluoroacetate
• IUPAC传统名: (pentafluorophenyl)[(trifluoroacetyl)oxy]-λ^3-iodanyl 2,2,2-trifluoroacetate; (pentafluorophenyl)[(trifluoroacetyl)oxy]-$l^{3}-iodanyl 2,2,2-trifluoroacetate
• 别名: [双(三氟乙酰基)碘]五氟苯; [双(三氟乙酰氧基)碘]五氟苯; FPIFA; Iodopentafluorobenzene bis(trifluoroacetate); [Bis(trifluoroacetoxy)iodo]pentafluorobenzene; [Bis(trifluoroacetoxy)]iodopentafluorobenzene 95%

登记号

• CAS号: 14353-88-9
• MDL号: MFCD00191612
• PubChem SID: 24865239; 162084517
• PubChem CID: 626316

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.7189407
• LogD (pH = 7.4): 5.7189407
• Log P: 5.7189407
• 摩尔折射率: 65.9551 cm^3
• 极化性: 25.965528 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: 117-119 °C(lit.); 120°C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1759
• 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: 34
• 安全公开号: 22-26-27-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: 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 1759 8/PG 2

产品相关信息

• 纯度: 97%
• 线性分子式: (CF3CO2)2IC6F5

详细说明

Sigma Aldrich - 404349

包装
1 g in glass bottle
Application
Reactant or reagent for:
• Oxidation of organic iodides using oxone and trifluoroacetic acid1
• Base hydrolysis2
• Oxidative cross-coupling of arenes3
• Oxidation of phenolic compounds with organohypervalent iodine4
• Aziridination of alkenes5
• Oxidation of organic compounds6
• Oxidative fragmentation of α-amino acids or β-amino alcohols7
• Oxidative biaryl coupling of thiophenes8