2-chloro-1-cyanoimidazole | 1562381-94-5

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 英文名称: 2-chloro-1-cyanoimidazole
• 英文别名: 2-Chloroimidazole-1-carbonitrile
• CAS: 1562381-94-5
• 化学式: C₄H₂ClN₃
• 分子量: 127.533
• InChiKey: FEMYYBBEHICXPL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  41.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  8-chlorotetrazolo[1,5-a]pyrazine 生成 2-chloro-4-cyanoimidazole 、 2-chloro-1-cyanoimidazole
  参考文献：
  名称：

  Nitrile Ylides: Allenic and Propargylic Structures from Pyrazinylnitrenes. Experimental and Theoretical Characterization

  摘要：

  Matrix photolysis of 2-pyrazinyl azides/tetrazolo[1,5-a]pyrazines generates nitrile ylides 15 via pyrazinylnitrenes 13 and triazacycloheptatetraenes 14. The nitrile ylides 15 are characterized by IR spectroscopy in conjunction with harmonic and anharmonic vibrational frequency calculations. The nitrile ylides exist in the matrices in the Z,Z-conformations in which they are born. Substitution on the nitrile carbon of nitrile ylides has a profound effect on their structure. Even different conformers of the same molecule can have differences up to 200 cm(-1) in the IR absorptions of the ylide moieties. Nitrite ylides 15a and 15b (R = H or Cl, R' = H) have allenic structures (15 Allenic). Nitrile ylide 15c (R = R' = CH3) has a distinctly propargylic structure (15 Propargylic) in the experimentally observed Z,Z-conformation.

  DOI：

  10.1021/jo500002r