MeSi(CH2OH)3 | 1190644-86-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: MeSi(CH2OH)3
• 英文别名: [Bis(hydroxymethyl)-methylsilyl]methanol
• CAS: 1190644-86-0
• 化学式: C₄H₁₂O₃Si
• 分子量: 136.223
• InChiKey: TUKNIYIFUGHERU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.34
• 重原子数：
  8
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  60.7
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  MeSi(CH2OH)3 在 硝酸 、 乙酸酐 作用下， 以80%的产率得到methyltris(nitratomethyl)silane
  参考文献：
  名称：

  Sila-Substitution of Alkyl Nitrates: Synthesis, Structural Characterization, and Sensitivity Studies of Highly Explosive (Nitratomethyl)-, Bis(nitratomethyl)-, and Tris(nitratomethyl)silanes and Their Corresponding Carbon Analogues

  摘要：

  A series of analogous nitratomethyl compounds of carbon and silicon of the formula types Me3EICH2ONO2 (1a/1b), Me2EI(CH2ONO2)(2) (2a/2b), MeEI(CH2ONO2)(3) (3a/3b), (CH2)(4)EI(CH2ONO2)(2) (4a/4b), and (CH2)(5)EI(CH2ONO2)(2) (5a/5b) were synthesized [El = C (a), Si (b); (CH2)(4)EI = (sila)cyclopentane-1,1-diy1; (CH2)(5)EI = (sila)cyclohexane-1,1-diy1]. All compounds were characterized by using NMR, IR, and Raman spectroscopy and mass spectrometry. In addition, the crystal structures of Me2C(CH2ONO2)(2) (2a), (CH2)(4)C(CH2ONO2)(2) (4a), Me2Si(CH2ONO2)(2) (2b), and (CH2)(5)Si(CH2ONO2)(2) (5b) were determined by single-crystal X-ray diffraction. The gas-phase structures of the C/Si analogues la and lb were determined by electron diffraction and compared with the results of quantum chemical calculations at different levels of theory. The thermal stabilities of the C/Si pairs la/lb-5a/5b were investigated by using DSC. In addition, their friction and impact sensitivities were measured with standard BAM methods. The extreme sensitivities of the silicon compounds lb 5b compared to those of the corresponding carbon analogues 1a 5a were discussed in terms of the structures of the C/Si analogues and possible geminal Si center dot center dot center dot O interactions.

  DOI：

  10.1021/ic902387y
• 作为产物：
  描述：

  在 乙酰氯 作用下， 生成 MeSi(CH2OH)3
  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