2,4-dinitro-N-[1-(2,4,6-trimethylphenyl)ethylideneamino]aniline | 321580-13-6

• 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: 2,4-dinitro-N-[1-(2,4,6-trimethylphenyl)ethylideneamino]aniline
• CAS: 321580-13-6
• 化学式: C₁₇H₁₈N₄O₄
• 分子量: 342.354
• InChiKey: NVZMWTRBJVUFLQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  116
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2,4-dinitro-N-[1-(2,4,6-trimethylphenyl)ethylideneamino]aniline 在 P(C₆H₅)3 作用下， 以 溶剂黄146 、 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Cyclometallation of phenylhydrazones of ketones. Crystal and molecular structure of [PdCl{C6H4C(C6H5)NNH(C6H4-4-Cl)}(PPh3)2]

  摘要：

  The reaction of phenylhydrazones C6H5C(R)=NNH(C6H4-4-Cl) (R = Me, Ph, or PhCH2) with PdCl2, in ethanol for 3 days at room temperature and posterior addition of PPh3, leads to the endo five-membered cyclometallated derivatives [PdCl{C6H4C(R)=NNH(C6H4-4-Cl)}(PPh3)]. In contrast, from 2,4,6-(CH3)3C6H2C(CH3)=NNH(C6H3-2,4-(NO2)2} and palladium acetate, in refluxing acetic acid, the exo five-membered metallocycle [PdCl{2,4-(NO2)2C6H2NHN=C(CH3)C6H2-2,4,6-(CH3)3}-(PPh3)] is obtained. [PdCl{C6H4C(C6H5)=NNH(C6H4-4-Cl)}(PPh3)2] crystallizes in the triclinic space group P1, with a = 20.107(4), b = 12.678(3), c = 12.547(3) angstrom, alpha = 114.71(2), beta = 90.72(3), gamma = 115.01(3)-degrees and Z = 2; R(w) = 0.059 for 7417 reflections. The palladium atom shows a strong interaction with the imine nitrogen atom the Pd-N distance being 2.860 angstrom.

  DOI：

  10.1016/0022-328x(92)83339-j