4,5-bis(nonylthio)phthalonitrile | 1256264-00-2

• 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: 4,5-bis(nonylthio)phthalonitrile
• 英文别名: 4,5-Bis(nonylsulfanyl)benzene-1,2-dicarbonitrile
• CAS: 1256264-00-2
• 化学式: C₂₆H₄₀N₂S₂
• 分子量: 444.749
• InChiKey: OYAWJHQCFHHIBJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.3
• 重原子数：
  30
• 可旋转键数：
  18
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  98.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4,5-bis(nonylthio)phthalonitrile 在 titanium(IV) isopropylate 、 尿素 作用下， 反应 24.0h， 以42%的产率得到2,3,9,10,16,17,23,24-octakis(nonylthio)phthalocyaninatooxotitanium(IV)
  参考文献：
  名称：

  Solvent-Free Synthesis of Soluble, Near-IR Absorbing Titanyl Phthalocyanine Derivatives

  摘要：

  Solvent-free synthesis of a series of alkylthio-substituted titanyl phthalocyanine (TiOPc) derivatives starting from the corresponding phthalonitriles (Pn) is reported This methodology eliminates the formation of the unmetalated phthalocyanine (H2Pc), a side product that makes purification difficult The alkylthio groups on the reported derivatives enhance solubility in common organic solvents and shift the absorption to the near-IR region

  DOI：

  10.1021/jo1011637
• 作为产物：
  描述：

  1-壬硫醇 、 4,5-二氯邻苯二甲腈 在 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 12.0h， 以78%的产率得到4,5-bis(nonylthio)phthalonitrile
  参考文献：
  名称：

  Solvent-Free Synthesis of Soluble, Near-IR Absorbing Titanyl Phthalocyanine Derivatives

  摘要：

  Solvent-free synthesis of a series of alkylthio-substituted titanyl phthalocyanine (TiOPc) derivatives starting from the corresponding phthalonitriles (Pn) is reported This methodology eliminates the formation of the unmetalated phthalocyanine (H2Pc), a side product that makes purification difficult The alkylthio groups on the reported derivatives enhance solubility in common organic solvents and shift the absorption to the near-IR region

  DOI：

  10.1021/jo1011637

文献信息

• Solvent-Free Synthesis of Soluble, Near-IR Absorbing Titanyl Phthalocyanine Derivatives
  作者：Mayank Mayukh、Clarissa M. Sema、Jessica M. Roberts、Dominic V. McGrath

  DOI：10.1021/jo1011637

  日期：2010.11.19

  Solvent-free synthesis of a series of alkylthio-substituted titanyl phthalocyanine (TiOPc) derivatives starting from the corresponding phthalonitriles (Pn) is reported This methodology eliminates the formation of the unmetalated phthalocyanine (H2Pc), a side product that makes purification difficult The alkylthio groups on the reported derivatives enhance solubility in common organic solvents and shift the absorption to the near-IR region