3-Nitro-benzonitrolsaeure | 116081-78-8

• 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: 3-Nitro-benzonitrolsaeure
• 英文别名: m-Nitrobenzonitrolic acid；N-[nitro-(3-nitrophenyl)methylidene]hydroxylamine
• CAS: 116081-78-8
• 化学式: C₇H₅N₃O₅
• 分子量: 211.134
• InChiKey: KPDMVOIAVHXXRT-UHFFFAOYSA-N

物化性质

• 熔点：
  82 °C
• 沸点：
  443.1±47.0 °C(Predicted)
• 密度：
  1.62±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  124
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-Nitro-benzonitrolsaeure 在 alkali carbonate 作用下， 生成 3,5-双(3-硝基苯基)-1,2,4-噁二唑 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Ruggeri, Gazzetta Chimica Italiana, 1923, vol. 53, p. 694

  摘要：

  DOI：
• 作为产物：
  描述：

  3-nitrobenzaldoxime 在 dinitrogen tetraoxide 作用下， 以 乙醚 为溶剂， 生成 3-Nitro-benzonitrolsaeure
  参考文献：
  名称：

  Synthesis, crystal structure, and in vitro antiprotozoal activity of some 5-phenyl(methyl)sulfonyl-substituted dihydroisoxazoles

  摘要：

  4,5-Dihydroisoxazole derivatives are interesting synthetic targets that exhibit various biological activities, including anti-infective. Taking account of the principle of bioisosterism, a number of 4,5-dihydroisoxazoles carrying a phenyl- (or methyl-)sulfonyl group at position 5 were designed and synthesized by 1,3-dipolar cycloaddition of nitrolic acid-generated nitrile oxides with electron-deficient phenyl (or methyl) vinyl sulfones. The structures of all the cycloadducts were elucidated by means of spectroscopic methods (NMR, MS), X-ray diffraction, and physical characteristics. The in vitro antiprotozoal and cytotoxic activities of these heterocyclic compounds were investigated.

  DOI：

  10.1007/s00706-012-0866-6

文献信息

• Charlton et al., Journal of the Chemical Society, 1932, p. 30,39
  作者：Charlton et al.

  DOI：——

  日期：——
• Egan, Carmel; Clery, Maurice; Hegarty, Anthony F., Journal of the Chemical Society. Perkin transactions II, 1991, # 2, p. 249 - 256
  作者：Egan, Carmel、Clery, Maurice、Hegarty, Anthony F.、Welch, Alan J.

  DOI：——

  日期：——
• Reaction of N2O4 with organic compounds
  作者：L. I. Khmel'nitskii、S. S. Novikov、O. V. Lebede

  DOI：10.1007/bf00907749

  日期：1960.11
• Ciusa; Parisi, Gazzetta Chimica Italiana, 1923, vol. 53, p. 143,145, 147
  作者：Ciusa、Parisi

  DOI：——

  日期：——