2-amino-7-iminoperfluoro-4,5,6-trihydrobenzo-1,3-thiazole | 137679-07-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-amino-7-iminoperfluoro-4,5,6-trihydrobenzo-1,3-thiazole
• 英文别名: 2-Amino-7-iminoperfluoro-4,5,6-trihydrobenzo-1,3-thiazole；4,4,5,5,6,6-hexafluoro-7-imino-1,3-benzothiazol-2-amine
• CAS: 137679-07-3
• 化学式: C₇H₃F₆N₃S
• 分子量: 275.177
• InChiKey: VWEXQBRRCWBJDK-UHFFFAOYSA-N

物化性质

• 沸点：
  312.0±42.0 °C(Predicted)
• 密度：
  2.04±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  91
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  2-Chloroperfluoro-1-cyclohexene-1-thiocyanate 在 氨 作用下， 以 正己烷 为溶剂， 生成 2-amino-7-iminoperfluoro-4,5,6-trihydrobenzo-1,3-thiazole
  参考文献：
  名称：

  Intramolecular heterocyclization with accompanying exoiminization in the reaction of ammonia with 2-chloroperfluoro-1-cyclohexene-1-thiocyanate

  摘要：

  the reaction of ammonia with 2-chloroperfluoro-1-cyclohexene-1-thiocyanate leads to 2-amino-7-iminoperfluoro-4,5,6-trihydrobenzo-1,3-thiazole (II) due to intramolecular heterocyclization in the Thorpe reaction with the concurrent exoiminization. Analysis of the IR spectra of (II) in CCl4 and in the solid phase indicated that molecules of (II) in the crystal form hydrogen-bonded centrosymmetric dimers (D), which are in equilibrium with free molecules of (II) in solution.

  DOI：

  10.1007/bf00963508

文献信息

• Intramolecular heterocyclization with accompanying exoiminization in the reaction of ammonia with 2-chloroperfluoro-1-cyclohexene-1-thiocyanate
  作者：V. Ya. Popkova、L. E. Vinogradova、L. A. Leites、V. K. Osmanov

  DOI：10.1007/bf00963508

  日期：1991.10

  the reaction of ammonia with 2-chloroperfluoro-1-cyclohexene-1-thiocyanate leads to 2-amino-7-iminoperfluoro-4,5,6-trihydrobenzo-1,3-thiazole (II) due to intramolecular heterocyclization in the Thorpe reaction with the concurrent exoiminization. Analysis of the IR spectra of (II) in CCl4 and in the solid phase indicated that molecules of (II) in the crystal form hydrogen-bonded centrosymmetric dimers (D), which are in equilibrium with free molecules of (II) in solution.