1-(2-hydroxyphenyl)-2-methyl-4-nitroimidazole | 663215-97-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(2-hydroxyphenyl)-2-methyl-4-nitroimidazole
• 英文别名: 2-{4-nitro-2-methyl-1H-imidazol-1-yl}phenol；2-(2-methyl-4-nitroimidazol-1-yl)phenol
• CAS: 663215-97-2
• 化学式: C₁₀H₉N₃O₃
• 分子量: 219.2
• InChiKey: NRMLIYOSPIJKIZ-UHFFFAOYSA-N

物化性质

• 沸点：
  446.5±51.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.79
• 重原子数：
  16.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  81.19
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2-甲基-1,4-二硝基咪唑 、 2-氨基苯酚 以 甲醇 、 水 为溶剂， 生成 1-(2-hydroxyphenyl)-2-methyl-4-nitroimidazole
  参考文献：
  名称：

  1-(2′-Aminophenyl)- and 1-(2′-hydroxyphenyl)-2-methyl-4-nitroimidazole: Crystallizing with two molecules in the asymmetric unit

  摘要：

  Two similar 4-nitroimidazole derivatives, 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole, C10H9N3O3, and 1-(2'-hydroxyphenyl)-2methyl-4-nitroimidazole, C10H10N4O2, crystallize with two molecules in the asymmetric unit (Z'=2). Packing conflicts may result from tendency towards closing hydrogen-bonded rings (dimer for amino-, and tetramer for hydroxy-derivative) and molecular stacking. These conflicts are solved in different ways in both compounds, due to the different nature of 2'-substituents, but in both cases the crystal structure involves multiple molecules in the asymmetry unit. The geometrical features of symmetry-independent molecules are similar. The nitro group is almost coplanar with the imidazole plane in amino derivative while it is significantly twisted in hydroxy-one. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.06.013