(9ci)-2-甲基-1H-苯并咪唑-1-甲腈 | 31462-71-2

• 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)-2-甲基-1H-苯并咪唑-1-甲腈
• 英文名称: 2-methyl-benzoimidazole-1-carbonitrile
• 英文别名: 2-methyl-1H-benzo[d]imidazole-1-carbonitrile；2-methylbenzimidazole-1-carbonitrile
• CAS: 31462-71-2
• 化学式: C₉H₇N₃
• mdl: MFCD05723292
• 分子量: 157.175
• InChiKey: RVYIEANZYUQEEB-UHFFFAOYSA-N

物化性质

• 沸点：
  320.4±25.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  41.6
• 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：

  N-[(Z)-(3-乙基-4-氧代-2-硫代-1,3-噻唑烷-5-亚基)甲基]-N-苯基乙酰胺 、 (9ci)-2-甲基-1H-苯并咪唑-1-甲腈 、 碘甲烷 生成 5-[2-(1,3-dimethyl-1,3-dihydro-benzoimidazol-2-ylidene)-ethylidene]-3-ethyl-2-thioxo-thiazolidin-4-one
  参考文献：
  名称：

  Synthesis of benzimidazole derivatives

  摘要：

  DOI：

  10.1007/bf00476796
• 作为产物：
  描述：

  2-甲基苯并咪唑 、 溴化氰 在 三甲胺 作用下， 以100%的产率得到(9ci)-2-甲基-1H-苯并咪唑-1-甲腈
  参考文献：
  名称：

  Quantitative Gas-Solid Reactions with ClCN and BrCN: Synthesis of Cyanamides, Cyanates, Thiocyanates, and Their Derivatives

  摘要：

  Gas-solid reaction techniques allow quantitative cyanations with ClCN and BrCN. Three primary and four secondary cyanamides, a cyanimide, four cyanates, and four thiocyanates were all prepared as solids in 100% yield from solid anilines, benzimidazoles, imides, phenolates, and thiolates, respectively. Intramolecular solid-state reactions of cyanated o-aminophenol and of cyanated hydrazides gave heterocyclic compounds. When comparable reactions were performed in solution the reported product yields were considerably less than 100 % in all cases. The reasons for the success of the environmentally benign solid-state syntheses are discussed in terms of phase rebuilding, phase transformation, and crystal disintegration. Atomic force microscopy (AFM) of selected systems indicates the occurrence of long-range molecular movements which are governed by the crystal packing. This is evident from the obvious correlations between the molecular movements and the known crystal packing data, A new type of geometric surface feature, a rectangular and a rhombic depression which resembles a swimming-pool basin, was found in the cyanation of o-aminophenol and benzohydrazide.

  DOI：

  10.1002/(sici)1521-3765(19981204)4:12<2467::aid-chem2467>3.0.co;2-d