Quinoxaline-2,3,5,6-tetrafluorobenzene-1,4-diol (1/1) | 1293914-06-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: Quinoxaline-2,3,5,6-tetrafluorobenzene-1,4-diol (1/1)
• 英文别名: quinoxaline;2,3,5,6-tetrafluorobenzene-1,4-diol
• CAS: 1293914-06-3
• 化学式: C₆H₂F₄O₂*C₈H₆N₂
• 分子量: 312.223
• InChiKey: KXURKQFVCNLHGV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.28
• 重原子数：
  22
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  66.2
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  喹喔啉 、 2,3,5,6-四氟对苯二酚 以 乙醇 为溶剂， 生成 Quinoxaline-2,3,5,6-tetrafluorobenzene-1,4-diol (1/1)
  参考文献：
  名称：

  Cocrystals of 2,3,5,6-tetrafluorobenzene-1,4-diol with diaza aromatic compounds

  摘要：

  2,3,5,6-Tetrafluorobenzene-1,4-diol easily forms cocrystals with heteroaromatic bases containing the pyrazine unit. In the 1:1 complexes with pyrazine, C(6)H(2)F(4)O(2)center dot C(4)H(4)N(2), (I), and quinoxaline, C(6)H(2)F(4)O(2)center dot C(8)H(6)N(2), (II), the crystal components are linked via O-H center dot center dot center dot N hydrogen bonds into one-dimensional chains. With the largest base, phenazine, the 1:2 benzenediol-phenazine complex, C(6)H(2)F(4)O(2)center dot 2C(12)H(8)N(2), (III), was obtained, with the molecules linked via O-H center dot center dot center dot N interactions into a discrete heterotrimer. In all three cocrystals, the two types of molecules are organized into layers via softer C-H center dot center dot center dot O and C-H center dot center dot center dot F interactions and pi-pi stacking interactions, with stronger hydrogen bonds linking molecules of adjacent layers. In (II) and (III), molecules are arranged into heterostacks, whereas in (I) separate stacks are formed by the heterocyclic base and the benzenediol molecule.

  DOI：

  10.1107/s0108270110021736