5,5'-((1R,2R)-1,2-diphenylethane-1,2-diyl)bis(oxy)bis(4-chlorophthalonitrile) | 1609258-83-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 5,5'-((1R,2R)-1,2-diphenylethane-1,2-diyl)bis(oxy)bis(4-chlorophthalonitrile)
• CAS: 1609258-83-4
• 化学式: C₃₀H₁₆Cl₂N₄O₂
• 分子量: 535.389
• InChiKey: JRIQRRRYHHHKBX-LOYHVIPDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.42
• 重原子数：
  38.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  113.62
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  氢胺 、 4,5-二氯邻苯二甲腈 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.5h， 以22.7%的产率得到5,5'-((1R,2R)-1,2-diphenylethane-1,2-diyl)bis(oxy)bis(4-chlorophthalonitrile)
  参考文献：
  名称：

  Synthesis, characterization and spectral properties of novel zinc phthalocyanines derived from C2 symmetric diol

  摘要：

  In this study, we described the syntheses of new zinc(II) phthalocyanine compounds derived from (1R,2R)-1,2-diphenyl-1,2-ethanediol units. The phthalonitrile precursors 3 and 4 were synthesized by the reaction of 4,5-dichlorophthalonitrile with (1R,2R)-1,2-diphenyl-1,2-ethanediol. The synthesis of zinc(II) phthalocyanine 5 and zinc(II) phthalocyanine polymer 6 by cyclotetramerization of corresponding phthalonitrile derivative were accomplished in the presence of Zn(CH3CO2)(2) in a Schlenk tube containing quinoline under nitrogen atmosphere. The zinc(II) phthalocyanine 5 showed enhanced solubility in various organic solvents. The aggregation behavior of phthalocyanines was investigated at different concentrations in different solvents. Both phthalocyanines were found to exist in non-aggregated form at concentrations between 10 x 10(-6) and 1 x 10(-6) mol dm(-3). As the concentration increased to 5 x 10(-5) mol dm(-3), a deviation from ideality was observed for both phthalocyanines. The novel compounds were characterized by a combination of elemental analysis and H-1 NMR, C-13 NMR, IR, UV-Vis and MS spectral data. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2014.03.037