4-[(3-methyl-1-p-sulfophenyl-1H-pyrazol-5-yl)-oxy]phthalonitrile | 1442690-73-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-[(3-methyl-1-p-sulfophenyl-1H-pyrazol-5-yl)-oxy]phthalonitrile
• 英文别名: 4-[5-(3,4-dicyanophenoxy)-3-methylpyrazol-1-yl]benzenesulfonic acid
• CAS: 1442690-73-4
• 化学式: C₁₈H₁₂N₄O₄S
• 分子量: 380.384
• InChiKey: SQOVHRMDDJRQLM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  137
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  4-[(3-methyl-1-p-sulfophenyl-1H-pyrazol-5-yl)-oxy]phthalonitrile 、 cobalt(II) acetate 在 尿素 作用下， 以54%的产率得到cobalt tetra-{4-[(3-Methyl-1-p-sulfophenyl-1H-pyrazol-5-yl)oxy]}phthalocyanine
  参考文献：
  名称：

  Synthesis and spectral properties of the metallophthalocyanines with the fragments of substituted pyrazoles

  摘要：

  By the reaction of 4-bromphthalonitrile with corresponding 1-phenyl-3-methyl-5-hydroxy- and 1-p-sulfophenyl-3-methyl-5-oxypyrazolaes the substituted phthalonitriles were synthesized and converted into metallophthalocyanines with the fragments of substituted pyrazoles. The compounds obtained were identified using the data of elemental analysis, gas chromatography-mass spectrometry, IR, H-1 NMR, and electronic spectroscopy. The influence of the peripheral environment of the phthalocyanine ligand in the resulting metal complexes on the spectral and other properties of the latter was revealed.

  DOI：

  10.1134/s1070363213040233
• 作为产物：
  描述：

  4-溴邻苯二甲腈 、 4-[5-hydroxy-3-methylpyrazol-1-yl]benzenesulfonic acid 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以32%的产率得到4-[(3-methyl-1-p-sulfophenyl-1H-pyrazol-5-yl)-oxy]phthalonitrile
  参考文献：
  名称：

  Synthesis and spectral properties of the metallophthalocyanines with the fragments of substituted pyrazoles

  摘要：

  By the reaction of 4-bromphthalonitrile with corresponding 1-phenyl-3-methyl-5-hydroxy- and 1-p-sulfophenyl-3-methyl-5-oxypyrazolaes the substituted phthalonitriles were synthesized and converted into metallophthalocyanines with the fragments of substituted pyrazoles. The compounds obtained were identified using the data of elemental analysis, gas chromatography-mass spectrometry, IR, H-1 NMR, and electronic spectroscopy. The influence of the peripheral environment of the phthalocyanine ligand in the resulting metal complexes on the spectral and other properties of the latter was revealed.

  DOI：

  10.1134/s1070363213040233