3-(3-allyl-1H-imidazol-3-ium-1-yl)propanenitrile chloride | 1358550-87-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(3-allyl-1H-imidazol-3-ium-1-yl)propanenitrile chloride
• CAS: 1358550-87-4
• 化学式: C₉H₁₂N₃*Cl
• 分子量: 197.667
• InChiKey: CMOUDONFZUTCTQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.12
• 重原子数：
  13.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  32.6
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  N-(2-氰基乙基)咪唑 、 3-氯丙烯 生成 3-(3-allyl-1H-imidazol-3-ium-1-yl)propanenitrile chloride
  参考文献：
  名称：

  Thermophysical Properties of Dual Functionalized Imidazolium-Based Ionic Liquids

  摘要：

  In this work, some new dual functionalized imidazolium-based ionic liquids 3-(3-butyl-1H-imidazol-3-ium-1-yl)propanenitrile chloride [C(2)CNBim]Cl, 3-(3-allyl-1H-imidazol-3-ium-1-yl)propanenitrile chloride [C(2)CNAim]Cl, 3-[3-(2-hydroxyethyl)-1H-imidazol-3-ium-1-yl]propanenitrile chloride [C(2)CNHEim]Cl, and 3-(3-benzyl-1H-imidazol-3-ium-1-yl)propanenitrile chloride [C(2)CNBzim]Cl have been synthesized and characterized by H-1 NMR, FTIR, and elemental analysis. Their thermophysical properties such as viscosity and density were measured for a temperature range of (293.15 to 353.15) K at atmospheric pressure, and their refractive indices were measured in the range of (293.15 to 333.15) K. The effect of functionalized side chains on their thermophysical properties was studied. The thermal expansion coefficient values were calculated using experimental density values. Thermal behavior of these ionic liquids was investigated using a thermogravimetric analyzer (TGA) and differential scanning calorimetry (DSC).

  DOI：

  10.1021/je200710t