3-(4-(4-methoxyphenyl)-8-methylcoumarin-7-oxy)phthalonitrile | 1400979-26-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 新黄酮类化合物
• 英文名称: 3-(4-(4-methoxyphenyl)-8-methylcoumarin-7-oxy)phthalonitrile
• 英文别名: 3-[4-(4-methoxyphenyl)-8-methylcoumarin-7-oxy]phthalonitrile
• CAS: 1400979-26-1
• 化学式: C₂₅H₁₆N₂O₄
• 分子量: 408.413
• InChiKey: IRPZQWLFKRKZSM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.31
• 重原子数：
  31.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  96.25
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  iron(II) acetate 、 3-(4-(4-methoxyphenyl)-8-methylcoumarin-7-oxy)phthalonitrile 在 溶剂黄146 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 以7.62%的产率得到
  参考文献：
  名称：

  Gas sensing and electrochemical properties of tetra and octa 2H-chromen-2-one substituted iron(ii) phthalocyanines

  摘要：

  翻译结果： 研究了不同取代基的新型铁（II）酞菁化合物的CO2、CO和SO2感应和氧化还原性质。这些化合物的旋涂薄膜表现出对CO和CO2的高敏感性。然而，接触SO2对传感器电流没有显著影响。

  DOI：

  10.1039/c4dt03301a
• 作为产物：
  描述：

  3-硝基邻苯二腈 、 7-hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-2-chromenone 在 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 24.0h， 以91.18%的产率得到3-(4-(4-methoxyphenyl)-8-methylcoumarin-7-oxy)phthalonitrile
  参考文献：
  名称：

  Novel alpha-7-oxy-4-(4-methoxyphenyl)-8-methylcoumarin substituted metal-free, Co(II) and Zn(II) phthalocyanines: Photochemistry, photophysics, conductance and electrochemistry

  摘要：

  Novel alpha-substituted metal-free. Co(II) and Zn(II) phthalocyanines, bearing four 7-oxy-4-(4-methoxyphenyl)-8-methylcoumarin moieties were synthesized. The compounds were characterized by elemental analysis, IR, UV vis, H-1 NMR, C-13 NMR and MALDI-TOF mass spectroscopies. The Zn(II) phthalocyanine compound showed J-type aggregation in non-coordinating solvents. The photophysical and photochemical properties of these compounds were described in different solvents. Direct current conductivity measurements of the films of Co(II) and Zn(II) phthalocyanines as a function of temperature showed that these compounds are semiconductors with the activation energies within the range of 0.40-0.84 eV. The variation of alternating current conductivity of the films with frequency was found to be represented by the function sigma(AC) = A omega(s). The results indicated that charge transport mechanism of the films can be explained by hopping. The redox properties of the compounds were also examined in dimethylsulfoxide and dichloromethane by voltammetry and in situ spectroelectrochemistry. The compounds displayed metal and/or phthalocyanine ring-based reduction and oxidation processes. The electrochemistry of a phthalocyanine compound forming a J-aggregated species has been investigated. It was found that some redox couples of the Zn(II) compound in dichloromethane is split due to the equilibrium between its aggregated and non-aggregated species. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2012.05.021