(+/-)-1-[2-methylbutyl]-3-methylimidazolium trifluoromethanesulfonate | 1008526-92-8

• 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: (+/-)-1-[2-methylbutyl]-3-methylimidazolium trifluoromethanesulfonate
• 英文别名: 1-(2-Methyl-n-butyl)-3-methylimidazolium trifluoromethanesulfonate；1-methyl-3-(2-methylbutyl)imidazol-1-ium;trifluoromethanesulfonate
• CAS: 1008526-92-8
• 化学式: CF₃O₃S*C₉H₁₇N₂
• 分子量: 302.318
• InChiKey: LEDDQTOJBSBOBY-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.41
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  74.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  N-甲基咪唑 、 (+/-)-2-methylbutyl trifluoromethanesulfonate 以 甲苯 为溶剂， 反应 1.0h， 以21.28 g的产率得到(+/-)-1-[2-methylbutyl]-3-methylimidazolium trifluoromethanesulfonate
  参考文献：
  名称：

  On the solid state inclusion of tetrabutylammonium cation in the imidazolium/trifluoromethanesulfonate H-bonds network observed in ionic co-crystals

  摘要：

  Three co-crystals of tetrabutylammonium and 1-alkyl-3-methylimidazolium bistrifluoromethanesulfonate, where alkyl are: ethyl (co-crystal I), butyl (co-crystal II) or (+/-)-2-methylbutyl (co-crystal III) have been crystallized by slow evaporation of a chloroform solution. The X-rays diffraction studies on single co-crystals revealed that the three crystalline materials obtained are respectively triclinic (P (1) over bar) for 1. monoclinic (P2(1)/c) for II and triclinic (P (1) over bar) for III. In each structure, the tetrabutylammonium cations are included in the H-bonds network that link all the imidazolium cations and trifluoromethanesulfonate anions. The H-bonds occur between the acidic protons of the imidazolium ring and the oxygen atoms of the counter ion. No supramolecular interaction (except obviously electrostatic) is observed between the tetrabutylammonium cations and the trifluoromethanesulfonate anions. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.06.025