4,5-dibromo-1,2-<((dioctylamino)carbonyl)methoxy>benzene | 146540-16-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4,5-dibromo-1,2-<((dioctylamino)carbonyl)methoxy>benzene
• 英文别名: N,N,N',N'-tetraoctyl-1,2-(4,5-dibromophenylenedioxy)diacetamide；2,2'-[(4,5-Dibromo-1,2-phenylene)bis(oxy)]bis(N,N-dioctylacetamide)；2-[4,5-dibromo-2-[2-(dioctylamino)-2-oxoethoxy]phenoxy]-N,N-dioctylacetamide
• CAS: 146540-16-1
• 化学式: C₄₂H₇₄Br₂N₂O₄
• 分子量: 830.869
• InChiKey: VDHGYUCBDRWHRG-UHFFFAOYSA-N

物化性质

• 沸点：
  784.4±60.0 °C(Predicted)
• 密度：
  1.123±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  16
• 重原子数：
  50
• 可旋转键数：
  34
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  59.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4,5-dibromo-1,2-<((dioctylamino)carbonyl)methoxy>benzene 在 氨 、 sodium methylate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 生成 1,3-diimino-5,6-bis<((dioctylamino)carbonyl)methoxy>isoindoline
  参考文献：
  名称：

  Third-Order Nonlinear Optical Properties of Soluble Octasubstituted Metallophthalocyanines

  摘要：

  The molecular hyperpolarizabilities gamma(-3 omega:omega,omega,omega) and gamma(-2 omega:omega,omega,0) of new soluble octasubstituted metal-free phthalocyanine 1a (R(8)PcH(2)) and metallophthalocyanines 1b,c,d (R(8)PcM, M = Cu2+, Ni2+, Co2+) have been determined by third harmonic generation (THG) and electric field induced second harmonic generation (EFISH) in chloroform solutions. Excitation wavelengths were 1.340 mu m for THG and 1.064 mu m for EFISH experiments. Both real and imaginary parts of gamma have been obtained from the concentration dependence of the harmonic intensities. While no systematic differences between the metal-free and the metallocompounds have been found in the THG experiments, a marked enhancement in the magnitude of gamma has been brought about by the metal in the EFISH measurements. Experimental THG data have been satisfactorily analyzed in terms of a four-level model including two one-photon-allowed levels (corresponding to the Q and B bands) and a one-photon forbidden level placed at around 0.5 mu m from the ground state. The enhancement of gamma observed in the metallocompounds in the EFISH experiments appeared to be related to omega resonance with additional one-photon-forbidden d-d levels associated with the metal, expected in the 1-1.3 mu m region.

  DOI：

  10.1021/j100086a028
• 作为产物：
  描述：

  1,2-苯二氧基二乙酸 在 碘 、 铁粉 吡啶 、 氯化亚砜 、 溴 、 三乙胺 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 51.0h， 生成 4,5-dibromo-1,2-<((dioctylamino)carbonyl)methoxy>benzene
  参考文献：
  名称：

  Duro, Jose Antonio; Torres, Tomas, Chemische Berichte, 1993, vol. 126, # 1, p. 269 - 272

  摘要：

  DOI：