1-Methyl-2-<2-nitro-1-hydroxy-2-phenyl-aethyl>-benzimidazol | 2154-44-1

• 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-Methyl-2-<2-nitro-1-hydroxy-2-phenyl-aethyl>-benzimidazol
• 英文别名: 1-(1-methyl-1H-benzimidazol-2-yl)-2-nitro-2-phenylethanol；2-hydroxy-2-(1-methylbenzimidazol-2-yl)-1-nitro-1-phenylethane；1-(1-methyl-1H-benzoimidazol-2-yl)-2-nitro-2-phenyl-ethanol；1-(1-methylbenzimidazol-2-yl)-2-nitro-2-phenylethanol
• CAS: 2154-44-1
• 化学式: C₁₆H₁₅N₃O₃
• 分子量: 297.313
• InChiKey: NJIWMDLQHOUVNX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 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：

  1-Methyl-2-<2-nitro-1-hydroxy-2-phenyl-aethyl>-benzimidazol 在 乙酸酐 作用下， 反应 0.5h， 以83%的产率得到1-methyl-2-(2-nitro-2-phenylethenyl)-1H-benzimidazole
  参考文献：
  名称：

  Synthesis and structure of 1-methyl-2-(2-nitro-2-phenylethenyl)-1H-benzimidazole

  摘要：

  DOI：

  10.1134/s1070428009040290

文献信息

• Polarity and structure of 2-(1-methylbenzimidazol-2-yl)-1-phenyl- and -1,2-diphenyl-1-nitroethenes
  作者：E. A. Ishmaeva、Ya. A. Vereshchagina、D. V. Chachkov、O. S. Vasil’eva、E. S. Ostroglyadov、A. A. Nikonorov、I. A. Litvinov、D. B. Krivolapov、A. Z. Alimova、V. M. Berestovitskaya

  DOI：10.1134/s1070363212050192

  日期：2012.5

  Polarity of 2-(1-methylbenzimidazol-2-yl)-1-phenyl- and -1,2-diphenyl-1-nitroethenes was determined and their structure was studied using electronic and H-1, C-13 NMR spectroscopy, dipole moments measuring, XRD analysis, and quantum-chemical calculations. It was shown that the 2-(1-methylbenzimidazol-2-yl)-1-nitro-1-phenylethene has Z-configuration both in crystal and solution. The nitro group and benzimidazole substituent in its molecule are removed from the plane of the double bond. For 1,2-diphenyl-1-nitroethene E-structure is typical.