4-nitroanilinium nitrate | 71331-70-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-nitroanilinium nitrate
• 英文别名: Nitric acid--4-nitroaniline (1/1)；nitric acid;4-nitroaniline
• CAS: 71331-70-9
• 化学式: C₆H₆N₂O₂*HNO₃
• 分子量: 201.139
• InChiKey: SLKGGJANOIZKAE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.83
• 重原子数：
  14
• 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：
  138
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-硝基苯胺 在 硝酸 作用下， 以 水 为溶剂， 生成 4-nitroanilinium nitrate
  参考文献：
  名称：

  4-Nitroanilinium nitrate

  摘要：

  The crystal structure of the title compound, C6H7N2O2+.-NO3-, is built up from 4-nitroanilinium cations and nitrate anions. The NO2 group is coplanar with the aryl ring, which shows significant distortion from the ideal hexagonal form. The NO3- anion is planar but shows distortion from the C-3h symmetry that is predicted by molecular orbital calculations. Two of the three O atoms of the NO3 group are involved in hydrogen bonds as acceptors.

  DOI：

  10.1107/s0108270104021122

文献信息

• 4-Nitroanilinium nitrate
  作者：Genivaldo Julio Perpétuo、Jan Janczak

  DOI：10.1107/s0108270104021122

  日期：2004.10.15

  The crystal structure of the title compound, C6H7N2O2+.-NO3-, is built up from 4-nitroanilinium cations and nitrate anions. The NO2 group is coplanar with the aryl ring, which shows significant distortion from the ideal hexagonal form. The NO3- anion is planar but shows distortion from the C-3h symmetry that is predicted by molecular orbital calculations. Two of the three O atoms of the NO3 group are involved in hydrogen bonds as acceptors.