2-Nitro-benzoic acid; compound with quinolin-8-ol | 49721-64-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 2-Nitro-benzoic acid; compound with quinolin-8-ol
• CAS: 49721-64-4
• 化学式: C₇H₅NO₄*C₉H₇NO
• 分子量: 312.282
• InChiKey: MVCGYAMCJFDFHD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.23
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  113.56
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  8-羟基喹啉 、 邻硝基苯甲酸 以 乙醇 为溶剂， 反应 0.17h， 生成 2-Nitro-benzoic acid; compound with quinolin-8-ol
  参考文献：
  名称：

  摘要：

  Proton-transfer compounds of quinolin-8-ol (oxine) with the nitro-substituted aromatic carboxylic acids 2-nitrobenzoic acid, [(C9H8NO+)(C7H4NO4-).H2O] (1), 3-nitrobenzoic acid, [(C9H8NO+)(C7H4NO4)(-)] (2), 4-nitrobenzoic acid, [(C9H8NO+)(C7H4NO4-)(C7H5NO4)] (3), 3,5-dinitrobenzoic acid, [(C9H8NO+)(2)(C7H3N2O6-)(2). 3H(2)O] (4), 5-nitrosalicylic acid, [(C9H8NO+) (C7H4NO5-)] (5) and 3,5-dinitrosalicylic acid, [(C9H8NO+)(C7H3N2O7-)] (6) have been prepared and characterized by using both infrared spectroscopy and single-crystal X-ray diffraction methods [( 3), (4) and (6)]. In all compounds, protonation of the quinoline nitrogen occurs together with primary hydrogen-bonding interactions involving this group and the carboxylate group of the acid, while further peripheral associations, in the case of the trihydrate (4), also involving the water molecules, result predominantly in simple chain polymeric structures.

  DOI：

  10.1071/ch01011