2-(1-methylbenzimidazol-2-yl)-2-hydroxy-1-nitroethane | 2154-45-2

• 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: 2-(1-methylbenzimidazol-2-yl)-2-hydroxy-1-nitroethane
• 英文别名: 1-Methyl-2-<2-nitro-1-hydroxy-aethyl>-benzimidazol；1-(1-methyl-1H-benzoimidazol-2-yl)-2-nitro-ethanol；1-(1-methylbenzimidazol-2-yl)-2-nitroethanol
• CAS: 2154-45-2
• 化学式: C₁₀H₁₁N₃O₃
• 分子量: 221.216
• InChiKey: FQCVFNSYXXYRQB-UHFFFAOYSA-N

物化性质

• 熔点：
  154-155 °C
• 沸点：
  442.9±40.0 °C(Predicted)
• 密度：
  1.43±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  83.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(1-methylbenzimidazol-2-yl)-2-hydroxy-1-nitroethane 在 乙酸酐 作用下， 以74%的产率得到2-(1-methylbenzimidazol-2-yl)-1-nitroethene
  参考文献：
  名称：

  Synthesis and Structure of Indole-, Pyridine-, and Benzimidazole-Containing Nitroethenes

  摘要：

  Previously unknown 2-(1,2-dimethylindol-3-yl)-1-nitroethene was synthesized, and procedures for preparing 2-(1-methylbenzimidazol-2-yl)- and 2-(3-pyridyl)-1-nitroethens were improved. The structures of the products were determined by spectroscopic methods and from their dipole moments. According to single crystal X-ray diffraction data, the (E)-2-(1-methylbenzimidazol-2-yl)-1-nitroethene molecules are virtually planar and are packed in stacks in the crystal lattice, with appreciable stacking interaction.

  DOI：

  10.1023/b:rugc.0000045874.46434.ea