diethoxydiisothiocyanatosilane | 176739-94-9

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: diethoxydiisothiocyanatosilane
• 英文别名: Diethoxy(diisothiocyanato)silane
• CAS: 176739-94-9
• 化学式: C₆H₁₀N₂O₂S₂Si
• 分子量: 234.375
• InChiKey: XPFDTYIWTIZSIF-UHFFFAOYSA-N

物化性质

• 沸点：
  216.2±23.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  13
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  107
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  diethoxydiisothiocyanatosilane 、 二乙二醇 以 乙腈 为溶剂， 反应 5.0h， 以85%的产率得到1,1-diisothiocyanto-2,5,8-trioxasilocane
  参考文献：
  名称：

  Synthesis, Characterization, and Reactivity of 2,2′-Oxydiethanol Complexes of Silicon

  摘要：

  A series of 2,5,8-trioxasilocanes-1,1-diethoxy-2,5,8-trioxasilocane (5), 1,1-diisothiocyanto-2,5,8-trioxasilocane (6), 1,1-diisocyanto-2,5,8-trioxasilocane (7), 1-phenyl-1-chloro-2,5,8-trioxasilocane (9), and 1-phenyl-1-isothiocyanato-2,5,8-trioxasilocane (10) are prepared starting from diethylene glycol, which acts as a dianionic tridentate ligand. The composition and structures of all novel compounds are established by IR spectroscopy, H-1 and C-13 NMR spectroscopy, elemental analysis, and thermogravimetric analysis. The structural data obtained from geometry optimizations by DFT calculations correlate with the experimental results.

  DOI：

  10.1080/10426507.2014.931400

文献信息

• Synthesis, Characterization, and Reactivity of 2,2′-Oxydiethanol Complexes of Silicon
  作者：Gurjaspreet Singh、Sheenam Girdhar

  DOI：10.1080/10426507.2014.931400

  日期：2015.1.2

  A series of 2,5,8-trioxasilocanes-1,1-diethoxy-2,5,8-trioxasilocane (5), 1,1-diisothiocyanto-2,5,8-trioxasilocane (6), 1,1-diisocyanto-2,5,8-trioxasilocane (7), 1-phenyl-1-chloro-2,5,8-trioxasilocane (9), and 1-phenyl-1-isothiocyanato-2,5,8-trioxasilocane (10) are prepared starting from diethylene glycol, which acts as a dianionic tridentate ligand. The composition and structures of all novel compounds are established by IR spectroscopy, H-1 and C-13 NMR spectroscopy, elemental analysis, and thermogravimetric analysis. The structural data obtained from geometry optimizations by DFT calculations correlate with the experimental results.