2,4,6-trichlorophenylxenon trifluoromethanesulfonate | 200430-77-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: 2,4,6-trichlorophenylxenon trifluoromethanesulfonate
• CAS: 200430-77-9
• 化学式: CF₃O₃S*C₆H₂Cl₃Xe
• 分子量: 460.801
• InChiKey: ISZKTPCZPCZJGU-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.87
• 重原子数：
  18.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  57.2
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  xenon fluoride 、 1,3,5-三氯苯 、 三氟甲磺酸 、 三氟乙酸 以 一氟三氯甲烷 为溶剂， 生成 2,4,6-trichlorophenylxenon trifluoromethanesulfonate
  参考文献：
  名称：

  The Direct Synthesis of Arylxenon Trifluoromethanesulfonates via electrophilic substitution

  摘要：

  AbstractThe reaction of xenonbis(trifluoroacetate) and trifluoromethanesulfonic acid (triflic acid) gave the new, highly reactive unsymmetrical xenon‐oxo species CF3COOXeOSO2CF3. Benzene derivates, containing electron withdrawing substituents such as ‐F, ‐CF3, ‐Cl or ‐NO2 were electrophilic attacked by this intermediate to yield arylxenon trifluoromethanesulfonates. Via this one‐pot synthesis trifluoromethanesulfonates with the cations [Xe(2,4,6‐F3C6H2)]+, [Xe(2‐F‐5‐NO2C6H3)]+, [Xe(2‐F‐5‐CF3C6H3)]+ and [Xe(3,5‐(CF3)2C6H3)]+ were prepared. All compounds were characterized by their NMR, mass, and vibrational spectra.Additionally, several new arylxenon trifluoromethanesulfonates were detected by 129Xe‐NMR spectroscopy as products of the reaction of 1,3‐F2C6H4 and further deactivated benzenes with xenontrifluoroacetate trifluoromethane sulfonate.Fluoro substituents in ortho position to xenon significantly increase the thermal stability of the arylxenon trifluoromethanesulfonates obtained.The molecular structure of [Xe(2,6‐F2C6H3)][OSO2CF3] was determined by single crystal diffraction methods. The arylxenon unit is weakly coordinated by one oxygen atom of the CF3SO3 anion. The salt crystallizes in the triclinic space group P1, a = 880.9(3) pm, b = 1093.9(5) pm, c = 1209.8(5) pm, α = 89.04(4)°, β = 74.23(3)°, γ = 86.03(3)°, Z = 4.

  DOI：

  10.1002/zaac.19976231127