tetrakis(hydroxymethyl)silane | 874521-43-4

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: tetrakis(hydroxymethyl)silane
• 英文别名: Methanol, silanetetrayltetrakis-；tris(hydroxymethyl)silylmethanol
• CAS: 874521-43-4
• 化学式: C₄H₁₂O₄Si
• 分子量: 152.222
• InChiKey: AYPSYMMFDVSUFP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.44
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  80.9
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tetrakis(hydroxymethyl)silane 在 硝酸 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 2.0h， 生成 tetrakis(nitratomethyl)silane
  参考文献：
  名称：

  The Sila-Explosives Si(CH₂N₃)₄ and Si(CH₂ONO₂)₄:  Silicon Analogues of the Common Explosives Pentaerythrityl Tetraazide, C(CH₂N₃)₄, and Pentaerythritol Tetranitrate, C(CH₂ONO₂)₄

  摘要：

  The reaction of tetrakis(chloromethyl)silane, Si(CH2Cl)(4), with sodium azide afforded tetrakis(azidomethyl)silane (sila-pentaerythrityl tetraazide, Si(CH2N3)(4) (1b)). Nitration of tetrakis(hydroxymethyl)silane, Si(CH2OH)(4), with nitric acid resulted in the formation of tetrakis(nitratomethyl)silane (sila-pentaerythritol tetranitrate, Si(CH2ONO2)(4) (2b)). Compounds 1b and 2b are extremely shock-sensitive materials and very difficult to handle. Spectroscopic data were obtained as good as sensitivity and safety allowed for umambiguous identification. Quantum chemical calculations (DFT) of the C/Si pairs C(CH2OH)(4)/Si(CH2OH)(4), 1a/1b, and 2a/2b regarding the structures and electronic populations were performed.

  DOI：

  10.1021/ja071299p
• 作为产物：
  描述：

  Tris(acetyloxymethyl)silylmethyl acetate 在 乙酰氯 作用下， 生成 tetrakis(hydroxymethyl)silane
  参考文献：
  名称：

  Energetic Sila-Nitrocarbamates: Silicon Analogues of Neo-Pentane Derivatives

  摘要：

  Four silanes based on the neo-pentane skeleton Me4-xSi(CH2R)(x) containing carbamate groups (x = 14, R = OC(O)NH2) have been prepared via the corresponding alcohols Me4-xSi(CH2OH)(x), starting from the chlorosilanes Me4-xSiClx. Subsequent nitration leads to the corresponding primary nitrocarbamates (R = OC(O)NHNO2), examined for the purpose as potential energetic materials, including the silicon analogue of pentaerythritol tetranitrocarbamate (sila-PETNC) and a siloxane based nitrocarbamate side-product. All compounds were thoroughly characterized by spectroscopic methods including X-ray diffraction. Thermal stabilities and sensitivities toward impact and friction were examined, as well as detonation values by calculating energies of formation using the EXPLO5 V6.02 software.

  DOI：

  10.1021/acs.inorgchem.6b00602