1,4-Bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate | 1220639-14-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,4-Bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate
• 英文别名: bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate
• CAS: 1220639-14-4
• 化学式: C₁₄H₂F₁₆O₄
• 分子量: 538.142
• InChiKey: IKNFTNOFWQTYPS-UHFFFAOYSA-N

物化性质

• 沸点：
  323.5±42.0 °C(Predicted)
• 密度：
  1.711±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.54
• 重原子数：
  34.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  六氟异丙醇 、 以 乙腈 为溶剂， 反应 0.5h， 生成 五氟苯酚 、 1,4-Bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate
  参考文献：
  名称：

  Bis(pentafluorophenylxenonium) tetrafluoroterephthalate, p-C6F5XeO(O)CC6F4C(O)OXeC6F5, a hypervalent compound with two xenon–carbon bonds

  摘要：

  Bis(pentafluorophenylxenonium) tetrafluoroterephthalate (1) was obtained by metathesis reactions of pentafluorophenylxenonium and tetrafluoroterephthalate salts. The availability of suitable solvents for the metatheses hampered the optimization of the reaction. The new xenon-carbon compound with two polar Xe-O bonds was characterized by NMR spectroscopy in solution and by Raman spectroscopy in the solid state. From (CF3)(2)CHOH/MeCN solutions single crystals were obtained with four alcohol molecules attached to I by hydrogen bridges. The thermal properties of the intrinsically unstable title compound are reported. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2009.05.010