1-butyl-3-methylimidazolium bis[oxalato(2-)]-borate

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 1-butyl-3-methylimidazolium bis[oxalato(2-)]-borate
• 英文别名: 1-n-butyl-3-methylimidazolium bis(oxalato)borate；1-butyl-3-methylimidazolium bis(oxalato)borate；1-Butyl-3-methylimidazol-3-ium;1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-2,3,7,8-tetrone；1-butyl-3-methylimidazol-3-ium;1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-2,3,7,8-tetrone
• 化学式: C₄BO₈*C₈H₁₅N₂
• 分子量: 326.071
• InChiKey: YTDRLIJVVMNOAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.27
• 重原子数：
  23.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  114.01
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  氯化(1-丁基-3-甲基咪唑) 、 二草酸硼酸锂 以 neat (no solvent) 为溶剂， 反应 24.0h， 以95%的产率得到1-butyl-3-methylimidazolium bis[oxalato(2-)]-borate
  参考文献：
  名称：

  高纯咪唑四氟硼酸酯和双（草酸酯）硼酸酯的合成

  摘要：

  报道了含硼阴离子的咪唑鎓离子液体（ILs）的合成和纯化。范围是优化转位反应和纯化合成的ILs。与已知的[BOB] -阴离子ILs相比，可以减少反应和纯化时间，避免使用乙腈作为加工溶剂，并提高收率。此外，据我们所知，IL的闪点可以通过连续闭杯闪点（CCCFP）方法首次确定。

  DOI：

  10.1002/chem.201604461

文献信息

• Ionic Liquids of Chelated Orthoborates as Model Ionic Glassformers
  作者：Wu Xu、Li-Min Wang、Ronald A. Nieman、C. Austen Angell

  DOI：10.1021/jp034548e

  日期：2003.10.1

  Ionic liquids based on various chelated orthoborate anions of different N-containing onium cations have been synthesized using an economic synthesis strategy. Most orthoborates do not crystallize. They are found to have much higher glass transition temperatures and room-temperature viscosities than those with perfluorinated anions such as TFSI-, BF4-, and CF3SO3- (Tf-), as predicted from anion polarizability arguments. The ambient conductivities of the new ionic liquids are low relative to those with perfluorinated anions. The transport properties all show that cohesion in these liquids increases, and ionic mobilities decrease, as anion size increases, implying that van der Waals interactions, not Coulomb interactions, have become the controlling influence. In view of their resistance to crystallization, the large range of temperature over which these liquids can be studied, their hydrophobic properties, and their high fragilities, these liquids may provide good model systems for fundamental liquid state investigations and interesting solvents for large-molecule dissolution.
• Synthesis of High-Purity Imidazolium Tetrafluoroborates and Bis(oxalato)borates
  作者：Paulo Schmitz、Rene Jakelski、Kirsi Jalkanen、Martin Winter、Peter Bieker

  DOI：10.1002/chem.201604461

  日期：2017.2.16

  The synthesis and purification of imidazolium‐based ionic liquids (ILs) with boron‐containing anions is reported. The scope was the optimization of the meta thesis reaction and on the purification of the synthesized ILs. It was possible to reduce the reaction and purification times, to avoid the use of acetonitrile as processing solvent, and to increase the yield compared to the known procedure for

  报道了含硼阴离子的咪唑鎓离子液体（ILs）的合成和纯化。范围是优化转位反应和纯化合成的ILs。与已知的[BOB] -阴离子ILs相比，可以减少反应和纯化时间，避免使用乙腈作为加工溶剂，并提高收率。此外，据我们所知，IL的闪点可以通过连续闭杯闪点（CCCFP）方法首次确定。