氯-[二甲基-(4-甲基苯基)甲硅烷基]-二甲基硅烷 | 61211-97-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 氯-[二甲基-(4-甲基苯基)甲硅烷基]-二甲基硅烷
• 英文名称: 1-(p-tolyl)-2-chlorotetramethyldisilane
• 英文别名: 1-Chloro-1,1,2,2-tetramethyl-2-(4-methylphenyl)disilane；chloro-[dimethyl-(4-methylphenyl)silyl]-dimethylsilane
• CAS: 61211-97-0
• 化学式: C₁₁H₁₉ClSi₂
• 分子量: 242.896
• InChiKey: YKEJEAJRELHNSD-UHFFFAOYSA-N

物化性质

• 沸点：
  253.7±19.0 °C(Predicted)
• 密度：
  0.95±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.43
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  氯-[二甲基-(4-甲基苯基)甲硅烷基]-二甲基硅烷 在 lithium aluminium tetrahydride 作用下， 生成 Dimethylsilyl-dimethyl-(4-methylphenyl)silane
  参考文献：
  名称：

  Photochemically generated silicon-carbon double-bonded intermidiates

  摘要：

  DOI：

  10.1016/s0022-328x(00)92149-1
• 作为产物：
  描述：

  1,2-二氯四甲基二硅烷 、 对溴甲苯 在 magnesium 作用下， 以 四氢呋喃 为溶剂， 反应 18.0h， 生成 氯-[二甲基-(4-甲基苯基)甲硅烷基]-二甲基硅烷
  参考文献：
  名称：

  Electronic interactions in 1-ethynyl-2-phenyltetramethyldisilanes HCCSiMe2SiMe2C6H4X

  摘要：

  1-Ethynyl-2-phenyltetramethyldisilanes HC=CSiMe2SiMe2C6H4X [X = NMe2 (1), H (2), CH3 (3), Br (4), CF3 (5)] are accessible from ClSiMe2SiMe2Cl, BrMgC6H4X and HC=CMgBr in a two step Grignard reaction. The crystal structure of 1 as determined by single crystal X-ray crystallography exhibits a nearly planar PhNMe2 moiety and an unusual gauche array of the phenyl and the acetylene group with respect to rotation around the Si-Si bond. Full geometry optimization (B3LYP/6-31+G**) of the gas phase structures of 1-5 affords minima for the gauche and the anti rotational isomers, both being very close in energy with a rotational barrier of only 3-5 kJ/mol. Experimental and calculated (time-dependent DFT B3LYP/TZVP) UV absorption data of 1-5 show pronounced electronic interactions of the HC=C- and the C6H4X pi-systems with the central Si-Si bond. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2007.01.024

文献信息

• Nakadaira, Yasuhiro; Sekiguchi, Akira; Funada, Yasuhito, Chemistry Letters, 1991, # 2, p. 327 - 330
  作者：Nakadaira, Yasuhiro、Sekiguchi, Akira、Funada, Yasuhito、Sakurai, Hideki

  DOI：——

  日期：——
• Photochemically generated silicon-carbon double-bonded intermidiates
  作者：Mitsuo Ishikawa、Takamasa Fuchikami、Makoto Kumada

  DOI：10.1016/s0022-328x(00)92149-1

  日期：1976.10
• Electronic interactions in 1-ethynyl-2-phenyltetramethyldisilanes HCCSiMe2SiMe2C6H4X
  作者：Jennifer A. Shaw-Taberlet、Jean-René Hamon、Thiery Roisnel、Claude Lapinte、Michaela Flock、Thomas Mitterfellner、Harald Stueger

  DOI：10.1016/j.jorganchem.2007.01.024

  日期：2007.4

  1-Ethynyl-2-phenyltetramethyldisilanes HC=CSiMe2SiMe2C6H4X [X = NMe2 (1), H (2), CH3 (3), Br (4), CF3 (5)] are accessible from ClSiMe2SiMe2Cl, BrMgC6H4X and HC=CMgBr in a two step Grignard reaction. The crystal structure of 1 as determined by single crystal X-ray crystallography exhibits a nearly planar PhNMe2 moiety and an unusual gauche array of the phenyl and the acetylene group with respect to rotation around the Si-Si bond. Full geometry optimization (B3LYP/6-31+G**) of the gas phase structures of 1-5 affords minima for the gauche and the anti rotational isomers, both being very close in energy with a rotational barrier of only 3-5 kJ/mol. Experimental and calculated (time-dependent DFT B3LYP/TZVP) UV absorption data of 1-5 show pronounced electronic interactions of the HC=C- and the C6H4X pi-systems with the central Si-Si bond. (c) 2007 Elsevier B.V. All rights reserved.