1-hexyl-3-methylimidazolium picrate | 1036752-82-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-hexyl-3-methylimidazolium picrate
• 英文别名: 1-hexyl-3-methylimidazolium 2,4,6-trinitrophenolate
• CAS: 1036752-82-5
• 化学式: C₆H₂N₃O₇*C₁₀H₁₉N₂
• 分子量: 395.372
• InChiKey: ODEXJHZUGSVYOO-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.38
• 重原子数：
  28.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  161.29
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  1-己基-3-甲基咪唑氯化物 在 sodium hydroxide 作用下， 以 水 为溶剂， 生成 1-hexyl-3-methylimidazolium picrate
  参考文献：
  名称：

  Distribution of a Monovalent Anion in Various Ionic Liquid/Water Biphasic Systems: Relationship of the Distribution Ratio of Picrate Ions with the Aqueous Solubility of Ionic Liquids

  摘要：

  The distribution of picrate anions in various ionic liquid (IL)/water biphasic systems was investigated at 298.2 K. The ILs were 1-butyl-3-methylimidazolium hexafluorophosphate, 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide, 1-hexyl-3-methylimidazolium hexafluorophosphate, 1-hexyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide, 1-methyl-3-octylimidazolium tetrafluoroborate, 1-methyl-3-octylimidazolium hexafluorophosphate, 1-methyl-3-octylimidazolium bis(trifluoromethanesulfonyl)amide, 1-methyl-3-octylimidazobum bis(pentafluoroethanesulfonyl)amide, 1-butyl-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)amide, 1-butyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)amide, methyltrioctylammonium bis(trifluoromethanesulfonyl)amide, 1-butylimidazolium bis(trifluoromethanesulfonyl)amide, and 1-butylpyrrolidinium bis(trifluoromethanesulfonyl)amide. The distribution ratios in dilute conditions (D-o) and the aqueous solubilities of the ILs (square root of the solubility product, K-sp(1/2)) were determined. The extractability of the picrate anion generally increases with increasing hydrophobicity of the IL cation (C+) and increasing hydrophilicity of the IL anion (A(-)). For the ILs with different C+ but the same A(-), the log D-o vs log K-sp(1/2) plot generally gives a linear relationship with a slope of -1; when the ILs have similar K-sp(1/2) values, the D-o value decreases in the C+ order, protic cations >> 1,3-dialkylimidazolium cations > other cations. For the ILs comprising different A(-) but the same C+, the log D-o versus log K-sp(1/2) plot is close to a linear line with a slope of 1. These regularities can be explained on the basis of the extraction mechanism including both the ion pair extraction with C+ and the ion exchange with A(-).

  DOI：

  10.1021/je400726y