1,3-ditert-butyl-2-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)-1,3,2-diazaborole;bromide | 191403-77-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,3-ditert-butyl-2-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)-1,3,2-diazaborole;bromide
• CAS: 191403-77-7
• 化学式: Br*C₁₇H₃₂BN₄
• 分子量: 383.183
• InChiKey: DIGVVQAUSJBGEB-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.35
• 重原子数：
  23.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  16.34
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  N,N'-二丁基-1,2-乙二亚胺 在 Li 作用下， 以 正己烷 、 苯 为溶剂， 生成 1,3-ditert-butyl-2-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)-1,3,2-diazaborole;bromide
  参考文献：
  名称：

  Reaction of 1,3‐Dialkyl‐4,5‐dimethylimidazol‐2‐ylidenes with 2‐Bromo‐2,3‐dihydro‐1 H ‐1,3,2‐diazaboroles (Alkyl= i Pr and t Bu)

  摘要：

  Abstract2‐Bromo‐2,3‐dihydro‐1H‐1,3,2‐diazaboroles (3a–c) were synthesized by cyclocondensation of dilithiated 1,4‐diazabutadienes (5a–c) with boron tribromide in hexane. 3a was also obtained by sodium amalgam reduction was conducted in ether solvents, diboroxane (2) resulted as the main product. Compound 3a and 1,3‐dialkyl‐4,5‐dimethylimidazol2‐ylidenes (6a, b) underwent halide displacement to afford the borolylimidazolium salts 7a, b. Compounds 2, 3a–c, and 7a, b were characterized by elemental analyses and spectroscopic methods (1H, 11B, 13C NMR; Ir; MS). The molecular structures of 2 and 7a were established by single‐crystal X‐ray diffraction analyses.

  DOI：

  10.1002/cber.19971300606