1-Isothiocyanato-3-[(3-isothiocyanatophenyl)methyl]benzene | 159428-24-7

• 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: 1-Isothiocyanato-3-[(3-isothiocyanatophenyl)methyl]benzene
• CAS: 159428-24-7
• 化学式: C₁₅H₁₀N₂S₂
• 分子量: 282.39
• InChiKey: YLUUYJBPFMKOIF-UHFFFAOYSA-N

物化性质

• 沸点：
  470.2±38.0 °C(predicted)
• 密度：
  1.15±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  88.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-Isothiocyanato-3-[(3-isothiocyanatophenyl)methyl]benzene 、 Triphenyl-[3-[[3-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]methyl]phenyl]imino-lambda5-phosphane 以 苯 为溶剂， 反应 24.0h， 以30%的产率得到8,10,22,24-tetraazapentacyclo<23.3.1.1^3,7.1^11,15.1^17,21>dotriaconta-1(29),3,5,7(32),8,9,11,13,15(31),17,19,21(30),22,23,25,27-hexadecaene
  参考文献：
  名称：

  A New and Efficient Preparation of Cyclic Carbodiimides from Bis(iminophosphoranes) and the System Boc2O/DMAP

  摘要：

  A one-pot synthesis of cyclic carbodiimides which involves reaction of C,C-bis(aryliminophosphoranes) connected by aliphatic bridges with Boc(2)O in the presence of DMAP is described. The method is also applicable when a heteroatom such as oxygen or nitrogen is incorporated into the tether connecting the two aromatic rings. A conformation study has been carried out on carbodiimide 23a, which posseses a central nine-membered ring, using H-1 NMR spectroscopy and semiempirical as well as molecular mechanics calculations.

  DOI：

  10.1021/jo00103a022
• 作为产物：
  描述：

  Bis(3-azidophenyl)methane 以 乙醚 、 苯 为溶剂， 反应 10.0h， 生成 1-Isothiocyanato-3-[(3-isothiocyanatophenyl)methyl]benzene
  参考文献：
  名称：

  A New and Efficient Preparation of Cyclic Carbodiimides from Bis(iminophosphoranes) and the System Boc2O/DMAP

  摘要：

  A one-pot synthesis of cyclic carbodiimides which involves reaction of C,C-bis(aryliminophosphoranes) connected by aliphatic bridges with Boc(2)O in the presence of DMAP is described. The method is also applicable when a heteroatom such as oxygen or nitrogen is incorporated into the tether connecting the two aromatic rings. A conformation study has been carried out on carbodiimide 23a, which posseses a central nine-membered ring, using H-1 NMR spectroscopy and semiempirical as well as molecular mechanics calculations.

  DOI：

  10.1021/jo00103a022

文献信息

• A New and Efficient Preparation of Cyclic Carbodiimides from Bis(iminophosphoranes) and the System Boc2O/DMAP
  作者：Pedro Molina、Mateo Alajarin、Pilar Sanchez-Andrada、Jose Elguero、Maria Luisa Jimeno

  DOI：10.1021/jo00103a022

  日期：1994.12

  A one-pot synthesis of cyclic carbodiimides which involves reaction of C,C-bis(aryliminophosphoranes) connected by aliphatic bridges with Boc(2)O in the presence of DMAP is described. The method is also applicable when a heteroatom such as oxygen or nitrogen is incorporated into the tether connecting the two aromatic rings. A conformation study has been carried out on carbodiimide 23a, which posseses a central nine-membered ring, using H-1 NMR spectroscopy and semiempirical as well as molecular mechanics calculations.