triethyl 4,4',4''-((benzene-1,3,5-triyltris(methylene))tris(oxy))tribenzoate | 1190113-80-4

• 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: triethyl 4,4',4''-((benzene-1,3,5-triyltris(methylene))tris(oxy))tribenzoate
• CAS: 1190113-80-4
• 化学式: C₃₆H₃₆O₉
• 分子量: 612.676
• InChiKey: JMMQGHRZZNRFDU-UHFFFAOYSA-N

物化性质

• 熔点：
  118-120 °C
• 沸点：
  736.2±55.0 °C(Predicted)
• 密度：
  1.209±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.95
• 重原子数：
  45.0
• 可旋转键数：
  15.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  106.59
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  triethyl 4,4',4''-((benzene-1,3,5-triyltris(methylene))tris(oxy))tribenzoate 在 水 、 sodium hydroxide 作用下， 以 丙酮 为溶剂， 反应 24.0h， 以1.85 g的产率得到4,4′,4″-[1,3,5-phenyltri(methoxy)]-trisbenzoic acid
  参考文献：
  名称：

  A series of three isostructural 1D lanthanide coordination network based on 4,4′,4″-((benzene-1,3,5-triyltris(methylene))tris(oxy))tribenzoate ligand: Synthesis, crystal structure and photophysical properties

  摘要：

  Three 1D-coordination networks namely {[Ln(L)(DMF)(H2O)]center dot DMF}(n). represented as EuL, GdL and TbL were obtained using the synthetized 4,4',4 ''-((benzene-1,3,5-triyltris(methylene))tris(oxy))tribenzoic acid (H3L) as a ligand and lanthanide nitrate salts (Ln(NO3)(3)) (Ln = Eu-III, Gd-III or Tb-III). The reactions were carried out under solvothermal conditions using a mixture of DMF and H2O. Single crystal X-ray analyses revealed that all three compounds are isostructural crystalizing in the triclinic space group P (1) over bar. They show an interesting binodal connected one-dimensional structure, with a static crystal disorder due to the different spatial orientations of DMF molecules. The triplet state energy of the H3L ligand obtained from {[Gd(L)(DMF)(H2O)]center dot DMF}(n) lies energetically above the main emitting states of both Eu-III and Tb-III. The photophysical properties were investigated in terms of excitation, emission spectra and emission lifetime at three different temperatures. EuL and TbL exhibit characteristic emission bands of the Eu-III and Tb-III with emission lifetimes of 0.51 ms and 0.90 ms, respectively. The emission lifetime values of EuL and TbL remain practically constant in the temperature range from 77 to 300 K. Furthermore, it is mentioned a possible effect of a crystal disorder on the luminescence profile of Eu-III in EuL.

  DOI：

  10.1016/j.ica.2019.05.005
• 作为产物：
  描述：

  过氧化氢酶 、 1,3,5-三(溴甲基)苯 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 7.0h， 以87%的产率得到triethyl 4,4',4''-((benzene-1,3,5-triyltris(methylene))tris(oxy))tribenzoate
  参考文献：
  名称：

  Kotha, Sambasivarao; Bansal, Dccpti; Kumar, Ramanatham Vinod, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2009, vol. 48, # 2, p. 225 - 230

  摘要：

  DOI：