1-Isothiocyanato-2-[2-(2-isothiocyanatophenyl)ethyl]benzene | 153896-07-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 1-Isothiocyanato-2-[2-(2-isothiocyanatophenyl)ethyl]benzene
• CAS: 153896-07-2
• 化学式: C₁₆H₁₂N₂S₂
• 分子量: 296.417
• InChiKey: TXNHLDGPGPDCBS-UHFFFAOYSA-N

物化性质

• 沸点：
  459.0±38.0 °C(predicted)
• 密度：
  1.14±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 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-2-[2-(2-isothiocyanatophenyl)ethyl]benzene 、 Triphenyl-[2-[2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]ethyl]phenyl]imino-lambda5-phosphane 以 苯 为溶剂， 以97%的产率得到5,6,18,19-tetradehydro-5,12,13,18,25,26-hexahydrotetrabenzo<1,3,10,12>tetraazacyclooctadecine
  参考文献：
  名称：

  双（亚氨基膦）形成的中大环：高效制备环状碳二亚胺

  摘要：

  在DMAP的存在下，由双（亚氨基膦酸酯）2和Boc 2 O合成了新的环状碳二亚胺3。由N-Boc保护的双（亚氨基正膦）和二氧化碳可以达到类似的结果。

  DOI：

  10.1016/s0040-4039(00)60701-3
• 作为产物：
  描述：

  2,2-亚乙基二苯胺 在 盐酸 、 sodium azide 、 sodium nitrite 作用下， 以 乙醚 、 苯 为溶剂， 反应 23.0h， 生成 1-Isothiocyanato-2-[2-(2-isothiocyanatophenyl)ethyl]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

• Medium- and large-membered rings from bis(iminophosphoranes): An efficient preparation of cyclic carbodiimides
  作者：Pedro Molina、Mateo Alajarín、Pilar Sánchez-Andrada

  DOI：10.1016/s0040-4039(00)60701-3

  日期：1993.8

  The new cyclic carbodiimides 3 are synthetized from bis(iminophosphoranes) 2 and Boc2O in the presence of DMAP; similar results can be achieved from the N-Boc-protected bis(iminophosphoranes) and carbon dioxide.

  在DMAP的存在下，由双（亚氨基膦酸酯）2和Boc 2 O合成了新的环状碳二亚胺3。由N-Boc保护的双（亚氨基正膦）和二氧化碳可以达到类似的结果。
• 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.