1-butyl-2-methyl-5-chlorobenzimidazole | 6778-16-1

• 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-butyl-2-methyl-5-chlorobenzimidazole
• 英文别名: 1-Butyl-5-chlor-2-methyl-benzimidazol；1-Butyl-2-methyl-5-chlorbenzimidazol；1-butyl-5-chloro-2-methyl-1H-benzoimidazole；1-Butyl-5-chloro-2-methylbenzimidazole
• CAS: 6778-16-1
• 化学式: C₁₂H₁₅ClN₂
• 分子量: 222.718
• InChiKey: RMGYAFGWXIGLIT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 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：
  17.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  正溴丁烷 、 2-甲基-5-氯苯并咪唑 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 1-butyl-2-methyl-6-chlorobenzimidazole 、 1-butyl-2-methyl-5-chlorobenzimidazole
  参考文献：
  名称：

  Synthesis, crystal structure and Hirshfeld surface analysis of isomeric 1-butyl-5/6-chloro-2-methyl-1H-benzo[d]imidazoles hydrochloride monohydrate

  摘要：

  1-butyl-5/6-chloro-2-methyl-1H-benzo[d]imidazoles have been obtained from the butylation reacton of 5-chloro-2-methyl-1H-benzo[d]imidazole. Crystallization of hydrochlorides of product compounds resulted in monohydrated cocrystal of the isomers, structure of which have been determined by single crystal X-ray diffraction analysis. As well as the synthesized compounds and their hydrochlorides have been structurally

  DOI：

  10.1016/j.molstruc.2023.135844

文献信息

• Synthesis, crystal structure and Hirshfeld surface analysis of isomeric 1-butyl-5/6-chloro-2-methyl-1H-benzo[d]imidazoles hydrochloride monohydrate
  作者：Bakhromjon Juraev、Zahro Oxunxo'jayeva、Akmaljon Tojiboev、Khayrulla Bobakulov、Kambarali Turgunov、Burkhon Elmuradov、Kosim Zokhidov

  DOI：10.1016/j.molstruc.2023.135844

  日期：2023.10

  1-butyl-5/6-chloro-2-methyl-1H-benzo[d]imidazoles have been obtained from the butylation reacton of 5-chloro-2-methyl-1H-benzo[d]imidazole. Crystallization of hydrochlorides of product compounds resulted in monohydrated cocrystal of the isomers, structure of which have been determined by single crystal X-ray diffraction analysis. As well as the synthesized compounds and their hydrochlorides have been structurally