5-octanoylamino-4-phenylthiophthalodinitrile | 620175-21-5

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 5-octanoylamino-4-phenylthiophthalodinitrile
• 英文别名: Octanamide, N-[4,5-dicyano-2-(phenylthio)phenyl]-；N-(4,5-dicyano-2-phenylsulfanylphenyl)octanamide
• CAS: 620175-21-5
• 化学式: C₂₂H₂₃N₃OS
• 分子量: 377.51
• InChiKey: ADJJEGRFPVNQGY-UHFFFAOYSA-N

物化性质

• 沸点：
  595.7±50.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  27
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  102
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-octanoylamino-4-phenylthiophthalodinitrile 在 copper diacetate 作用下， 反应 1.5h， 以15%的产率得到[tetra(5-octanoylamino-4-phenylthio)phthalocyaninato]copper(II)
  参考文献：
  名称：

  摘要：

  New phenylthio-substituted phthalodinitriles have been synthesized: 5-amino-4-phenylthio-, 5-acetylamino-4-phenylthio-, 5-octanoylamino-4-phenylthio-, 5-phenoxy-4-phenylthio-, 5-(4-carboxy-phenoxy)-4-phenylthio-, 5-(4-tert-butylphenoxy)-4-phenylthio-, and 4,5-bis(phenylthio)phthalodinitriles. Their complexes with metals have been prepared and examined by spectral methods.

  DOI：

  10.1023/a:1024760525889
• 作为产物：
  描述：

  5-nitro-4-(phenylthio)phthalodinitrile 在 盐酸 、 tin(ll) chloride 作用下， 反应 3.0h， 生成 5-octanoylamino-4-phenylthiophthalodinitrile
  参考文献：
  名称：

  摘要：

  New phenylthio-substituted phthalodinitriles have been synthesized: 5-amino-4-phenylthio-, 5-acetylamino-4-phenylthio-, 5-octanoylamino-4-phenylthio-, 5-phenoxy-4-phenylthio-, 5-(4-carboxy-phenoxy)-4-phenylthio-, 5-(4-tert-butylphenoxy)-4-phenylthio-, and 4,5-bis(phenylthio)phthalodinitriles. Their complexes with metals have been prepared and examined by spectral methods.

  DOI：

  10.1023/a:1024760525889

文献信息

• Bifunctional octasubstituted phthalocyanines. Synthesis and properties
  作者：G. P. Shaposhnikov、V. E. Maizlish、V. P. Kulinich

  DOI：10.1134/s1070363207010215

  日期：2007.1

  Data on the synthesis of bifunctional octasubstituted phthalocyanines are reported. Some specificities of their electronic absorption spectra, thermal stability, and other properties, depending on the substituent nature and central metal ion, are revealed.
• ——
  作者：O. V. Balakireva、V. E. Maizlish、G. P. Shaposhnikov

  DOI：10.1023/a:1024760525889

  日期：——

  New phenylthio-substituted phthalodinitriles have been synthesized: 5-amino-4-phenylthio-, 5-acetylamino-4-phenylthio-, 5-octanoylamino-4-phenylthio-, 5-phenoxy-4-phenylthio-, 5-(4-carboxy-phenoxy)-4-phenylthio-, 5-(4-tert-butylphenoxy)-4-phenylthio-, and 4,5-bis(phenylthio)phthalodinitriles. Their complexes with metals have been prepared and examined by spectral methods.