1-trinitromethyl-3-(1'-hydroxyiminoethyl)adamantane | 146196-99-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1-trinitromethyl-3-(1'-hydroxyiminoethyl)adamantane
• 英文别名: N-[1-[3-(trinitromethyl)-1-adamantyl]ethylidene]hydroxylamine
• CAS: 146196-99-8
• 化学式: C₁₃H₁₈N₄O₇
• 分子量: 342.309
• InChiKey: KGFDGZKIZFELKS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  170
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  1-trinitromethyl-3-(1'-hydroxyiminoethyl)adamantane 在 硝酸 、 乙酸酐 作用下， 生成 1-trinitromethyl-3-acetyladamantane 、 1-trinitromethyl-3-(1',1-dinitroethyl)adamantane
  参考文献：
  名称：

  Reaction of haloadamantanes with salts of nitro compounds

  摘要：

  Silver and mercury salts of nitro compounds react with bromo- or chloroadamantanes with the formation of products of C- and/or O-alkylation, the ratio of which depends on the structure of the initials reactants. The direct experimental evidence of nitronic esters to be isomerized into nitro derivatives and of their role as intermediates in the formation of the nitro derivatives in the alkylation of nitro compounds has been presented for the first time.

  DOI：

  10.1007/bf00864337
• 作为产物：
  描述：

  Trinitromethyl-silber 、 1-chloro-3-(1'-hydroxyiminoethyl)adamantane 以 乙醚 为溶剂， 反应 96.0h， 以46.4%的产率得到1-trinitromethyl-3-(1'-hydroxyiminoethyl)adamantane
  参考文献：
  名称：

  Reaction of haloadamantanes with salts of nitro compounds

  摘要：

  Silver and mercury salts of nitro compounds react with bromo- or chloroadamantanes with the formation of products of C- and/or O-alkylation, the ratio of which depends on the structure of the initials reactants. The direct experimental evidence of nitronic esters to be isomerized into nitro derivatives and of their role as intermediates in the formation of the nitro derivatives in the alkylation of nitro compounds has been presented for the first time.

  DOI：

  10.1007/bf00864337