(9ci)-5-乙氧基-1-乙基-2-甲基-1H-苯并咪唑 | 300589-86-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: (9ci)-5-乙氧基-1-乙基-2-甲基-1H-苯并咪唑
• 英文名称: Cambridge id 5946085
• 英文别名: 5-ethoxy-1-ethyl-2-methylbenzimidazole
• CAS: 300589-86-0
• 化学式: C₁₂H₁₆N₂O
• 分子量: 204.272
• InChiKey: XIHZYTFSQWIZFE-UHFFFAOYSA-N

物化性质

• 沸点：
  354.6±15.0 °C(Predicted)
• 密度：
  1.08±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  27
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  (9ci)-5-乙氧基-1-乙基-2-甲基-1H-苯并咪唑 在 氢溴酸 作用下， 反应 10.0h， 生成 1-乙基-2-甲基-1H-苯并咪唑-5-醇
  参考文献：
  名称：

  Basicity and structure of 5-hydroxybenzimidazoles in nitromethane

  摘要：

  Examination of the acid-base properties of 5-hydroxybenzimidazoles has shown them to exist in nitromethane as the 5-hydroxy-tautomers. Substituents in the 2-position have a predominantly inductive effect on the basicity of the 3-nitrogen, rationalized as in other nitrogen heterocycles by the proximity of the substituents to the reaction center.

  DOI：

  10.1007/bf00869526
• 作为产物：
  描述：

  4-乙氧基-2-硝基苯胺 在 镍 吡啶 、 盐酸 、 乙醇 、 sodium 、 一水合肼 作用下， 以 乙醇 为溶剂， 反应 10.5h， 生成 (9ci)-5-乙氧基-1-乙基-2-甲基-1H-苯并咪唑
  参考文献：
  名称：

  Basicity and structure of 5-hydroxybenzimidazoles in nitromethane

  摘要：

  Examination of the acid-base properties of 5-hydroxybenzimidazoles has shown them to exist in nitromethane as the 5-hydroxy-tautomers. Substituents in the 2-position have a predominantly inductive effect on the basicity of the 3-nitrogen, rationalized as in other nitrogen heterocycles by the proximity of the substituents to the reaction center.

  DOI：

  10.1007/bf00869526

文献信息

• Basicity and structure of 5-hydroxybenzimidazoles in nitromethane
  作者：B. A. Korolev、L. A. Osmolovskaya、Yu. V. Kuznetsov、L. G. Stolyarova、L. D. Smirnov

  DOI：10.1007/bf00869526

  日期：1992.2

  Examination of the acid-base properties of 5-hydroxybenzimidazoles has shown them to exist in nitromethane as the 5-hydroxy-tautomers. Substituents in the 2-position have a predominantly inductive effect on the basicity of the 3-nitrogen, rationalized as in other nitrogen heterocycles by the proximity of the substituents to the reaction center.