| 1474020-53-5

• 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
• CAS: 1474020-53-5
• 化学式: C₂HF₃O₂*C₉H₂₁N₃O₃S
• 分子量: 365.374
• InChiKey: BFLIEMJMTSLPAF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.77
• 重原子数：
  23.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  110.51
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  1,4-丁磺酸内酯 、 三氟乙酸 、 四甲基胍 反应 17.0h， 生成
  参考文献：
  名称：

  Kinetics and quantum chemical study for cyclotrimerization of propanal catalyzed by Brönsted acidic ionic liquids

  摘要：

  Several Bronsted acidic ionic liquids (BAILS) were synthesized and used as catalysts for the cyclotrimerization of propanal. The acidity of different BAILS was explored and a preliminarily study of the relationship between catalytic activity and acidity was performed. The kinetics for the BAILs-catalyzed cyclotrimerization of propanal was studied systemically to determine the kinetic model and the kinetic parameters by taking [BSTMG][HSO4] as the representative catalyst. The effects of various parameters such as catalyst loading, reaction temperature on the kinetics were examined in detail. Besides, the structures of three representative BAILs and the interactions between propanal molecule and ionic pairs of BAILs were studied by means of quantum chemistry calculations. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2013.07.021