chloromethyl(2-vinyloxyethyl)dimethylsilane | 194015-04-8

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: chloromethyl(2-vinyloxyethyl)dimethylsilane
• 英文别名: chloromethyl-(2-ethenoxyethyl)-dimethylsilane
• CAS: 194015-04-8
• 化学式: C₇H₁₅ClOSi
• 分子量: 178.734
• InChiKey: ZHIAAPVUAQCWPD-UHFFFAOYSA-N

物化性质

• 沸点：
  192.4±20.0 °C(Predicted)
• 密度：
  0.927±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.63
• 重原子数：
  10
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  chloromethyl(2-vinyloxyethyl)dimethylsilane 在 盐酸 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 2.0h， 以51%的产率得到β-hydroxyethylchloromethyldimethylsilane
  参考文献：
  名称：

  Gas phase electron diffraction analysis andab initio calculations of the molecular structure of 3,3-dimethyl-1-oxa-3-silacyclopentane

  摘要：

  3,3-Dimethyl-1-oxa-3-silacyclopentane was synthesized and its molecular structure was determined by gas phase electron diffractometry using ab initio calculations (GAUSSIAN-92, RHF method, 6-31G* basis set). The six models derived from the gas phase electron diffraction analysis equally adequately (R similar to 3%) describe experimental data, whereas quantum chemical calculations lead to only one (O-envelope) conformer. The stereochemical data and the results of ab initio calculations confirm that the O-envelope is the best conformation; its geometrical parameters are as follows (bond lengths r(a) in Angstrom, and angles in degrees; total error in parentheses in units of the least significant digit): r(Si-C-cyc) 1.891(3) and 1.904; r(Si-C-Me) 1.877 and 1.879; r(C-C) 1.556(7); r(C-O) 1.431(3) and 1.445; r(C-cyc-H) 1.11(2); r(C-Me-H) 1.10(2); phi(O-C-C-Si) -33.0(14); angle CcycSiCcyc 92.2(5); angle CMeSiCMe 107.2(8); angle SiCC 102.6(6); angle CCO 109.9(11); angle HCcycH 110.5(47); angle SiCMeH 111.6(14). Method for the synthesis of 3,3-dimethyl-1-oxa-3-silacyclopentane is given, and generalized notation for five-membered ring confor- mations is suggested.

  DOI：

  10.1007/bf02437172
• 作为产物：
  描述：

  氯甲基(二甲基)硅烷 、 二乙烯基醚 在 dihydrogen hexachloroplatinate 作用下， 以 异丙醇 为溶剂， 反应 13.0h， 以46%的产率得到chloromethyl(2-vinyloxyethyl)dimethylsilane
  参考文献：
  名称：

  Gas phase electron diffraction analysis andab initio calculations of the molecular structure of 3,3-dimethyl-1-oxa-3-silacyclopentane

  摘要：

  3,3-Dimethyl-1-oxa-3-silacyclopentane was synthesized and its molecular structure was determined by gas phase electron diffractometry using ab initio calculations (GAUSSIAN-92, RHF method, 6-31G* basis set). The six models derived from the gas phase electron diffraction analysis equally adequately (R similar to 3%) describe experimental data, whereas quantum chemical calculations lead to only one (O-envelope) conformer. The stereochemical data and the results of ab initio calculations confirm that the O-envelope is the best conformation; its geometrical parameters are as follows (bond lengths r(a) in Angstrom, and angles in degrees; total error in parentheses in units of the least significant digit): r(Si-C-cyc) 1.891(3) and 1.904; r(Si-C-Me) 1.877 and 1.879; r(C-C) 1.556(7); r(C-O) 1.431(3) and 1.445; r(C-cyc-H) 1.11(2); r(C-Me-H) 1.10(2); phi(O-C-C-Si) -33.0(14); angle CcycSiCcyc 92.2(5); angle CMeSiCMe 107.2(8); angle SiCC 102.6(6); angle CCO 109.9(11); angle HCcycH 110.5(47); angle SiCMeH 111.6(14). Method for the synthesis of 3,3-dimethyl-1-oxa-3-silacyclopentane is given, and generalized notation for five-membered ring confor- mations is suggested.

  DOI：

  10.1007/bf02437172