1-butyl-4-methyl-1,2,4-triazol-4-ium triflate | 1428335-15-2

• 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-butyl-4-methyl-1,2,4-triazol-4-ium triflate
• 英文别名: 1-Butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate；1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate
• CAS: 1428335-15-2
• 化学式: CF₃O₃S*C₇H₁₄N₃
• 分子量: 289.279
• InChiKey: YVBBWTZVAWMJQB-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.56
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  87.3
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  1-丁基-1H-1,2,4-三唑 以 水 、 乙腈 为溶剂， 反应 72.0h， 生成 1-butyl-4-methyl-1,2,4-triazol-4-ium triflate
  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

文献信息

• Correlating Structure with Thermal Properties for a Series of 1-Alkyl-4-methyl-1,2,4-triazolium Ionic Liquids
  作者：Lucas A. Daily、Kevin M. Miller

  DOI：10.1021/jo4003932

  日期：2013.4.19

  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.