1-hexyl-4-methyl-1,2,4-triazol-4-ium iodide | 1428335-02-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-hexyl-4-methyl-1,2,4-triazol-4-ium iodide
• 英文别名: 1-hexyl-4-methyl-1,2,4-triazolium iodide；1-Hexyl-4-methyl-1,2,4-triazol-4-ium;iodide；1-hexyl-4-methyl-1,2,4-triazol-4-ium;iodide
• CAS: 1428335-02-7
• 化学式: C₉H₁₈N₃*I
• 分子量: 295.167
• InChiKey: YWYGPLJVFGKDBX-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.71
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  21.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-hexyl-4-methyl-1,2,4-triazol-4-ium iodide 、 bis(trifluoromethane)sulfonimide lithium 以 水 为溶剂， 反应 24.0h， 生成 1-hexyl-4-methyl-1,2,4-triazolium bis-(trifluoromethylsulfonyl)imide
  参考文献：
  名称：

  Physicochemical and Thermal Properties for a Series of 1-Alkyl-4-methyl-1,2,4-triazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquids

  摘要：

  Physicochemical properties and long-term thermal stabilities are reported for a series of 1-alkyl-4-methyl-1,2,4-triazolium [NTf2] ionic liquids, and a Walden plot analysis was conducted in order to determine the ionicity of these materials. In general, viscosities were found to increase with increasing alkyl chain length while densities and molar conductivities were found to decrease. The 1,2,4-triazolium ionic liquids were classified as "good" ionic liquids after analysis of the Walden plot; however, they did not perform as well as the standard imidazolium ionic liquid [bmim][NTf2]. Thermal properties from DSC and TGA experiments were also completed. 1,2,4-Triazolium ionic liquids with an alkyl chain length of octyl (C8) or less exhibited a single Tg transition below -70 °C; however, the decyl (C10) and dodecyl (C12) systems exhibited a Tm value. No correlation between Tonset or Td5% and alkyl chain length was observed during short-term, temperature-ramped TGA experiments. However, long-term, isothermal TGA studies indicated a general increase in T0.01/10 value as the alkyl chain length increased. Both short- and long-term TGA studies indicated that the 1,2,4-triazolium ionic liquids were not as thermally stable as the model imidazolium ionic liquid [bmim][NTf2].

  DOI：

  10.1021/jp505592t
• 作为产物：
  描述：

  溴己烷 在 sodium methylate 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 48.0h， 生成 1-hexyl-4-methyl-1,2,4-triazol-4-ium iodide
  参考文献：
  名称：

  Correlating Structure with Thermal Properties for a Series of 1-Alkyl-4-methyl-1,2,4-triazolium Ionic Liquids

  摘要：

  Thermal properties (T-m and T-d) are reported for a series of 1-alkyl-4-methyl-1,2,4-triazolium ionic liquids where the alkyl chain length R and anion [X-] were varied. The highest melting transitions were observed when a longer alkyl chain or smaller anion was employed. Thermal stability was the greatest when anions with weak hydrogen bonding capability were used. Correlations were also made between H-1 NMR chemical shift values in acetone-d(6) and the hydrogen bonding capability of the anion.

  DOI：

  10.1021/jo4003932