N,N'-bis[1-(bromonitromethyl)-2,2,2-trichloroethyl]benzene-1,4-diamine | 1275592-67-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N,N'-bis[1-(bromonitromethyl)-2,2,2-trichloroethyl]benzene-1,4-diamine
• 英文别名: N,N'-bis[1-(bromonitromethyl)-2,2,2-trichloro-ethyl]benzene-1,4-diamine；1-N,4-N-bis(3-bromo-1,1,1-trichloro-3-nitropropan-2-yl)benzene-1,4-diamine
• CAS: 1275592-67-0
• 化学式: C₁₂H₁₀Br₂Cl₆N₄O₄
• 分子量: 646.762
• InChiKey: IHFSOHUIEPIETO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.2
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  116
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  乙醇 、 N,N'-bis[1-(bromonitromethyl)-2,2,2-trichloroethyl]benzene-1,4-diamine 在 potassium acetate 作用下， 反应 4.5h， 生成 (1RS,2SR)-1-bromo-2-ethoxy-1-nitro-3,3,3-trichloropropane 、 (1RS,2RS)-1-bromo-2-ethoxy-1-nitro-3,3,3-trichloropropane
  参考文献：
  名称：

  Reactions of 1-bromo-1-nitro-3,3,3-trichloropropene with O- and N-nucleophiles

  摘要：

  Reactions of 1-bromo-1-nitro-3,3,3-trichloropropene with alcohols, benzidine and o-, m-, and p-phenylenediamines was investigated and the reaction conditions were developed. The alkoxylation and amination products and an unusual nitrogen-containing bis-aziridine were obtained; their structures were characterized by the spectral (IR, H-1, C-13 NMR, HMQC, and HMBC) methods.

  DOI：

  10.1134/s1070363210120108
• 作为产物：
  描述：

  1-bromo-1-nitro-3,3,3-trichloropropene 、 对苯二胺 以 甲醇 为溶剂， 反应 1.0h， 以65%的产率得到N,N'-bis[1-(bromonitromethyl)-2,2,2-trichloroethyl]benzene-1,4-diamine
  参考文献：
  名称：

  Reactions of 1-bromo-1-nitro-3,3,3-trichloropropene with O- and N-nucleophiles

  摘要：

  Reactions of 1-bromo-1-nitro-3,3,3-trichloropropene with alcohols, benzidine and o-, m-, and p-phenylenediamines was investigated and the reaction conditions were developed. The alkoxylation and amination products and an unusual nitrogen-containing bis-aziridine were obtained; their structures were characterized by the spectral (IR, H-1, C-13 NMR, HMQC, and HMBC) methods.

  DOI：

  10.1134/s1070363210120108