1-Methyl-1-silacyclohexan | 765-62-8

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 1-Methyl-1-silacyclohexan
• 英文别名: 1-methyl-1-silacyclohexane；1-Methylsilinane
• CAS: 765-62-8
• 化学式: C₆H₁₄Si
• 分子量: 114.263
• InChiKey: SVXKLJJAGXDRDF-UHFFFAOYSA-N

物化性质

• 沸点：
  118 °C
• 密度：
  0.809 g/cm3(Temp: 25 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  2.03
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 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：

  1-Methyl-1-silacyclohexan 、 十二羰基三锇 以 neat (no solvent) 为溶剂， 以28%的产率得到
  参考文献：
  名称：

  过渡金属硅环己基衍生物。羰基（η-环戊二烯基）（1-苯基-1-硅环己基-1-基）-（三苯基膦）铁（II）的晶体和分子结构

  摘要：

  过渡金属配合物silacyclohexyl（1-金属-1- silacyclohexanes）的合成报道通过两个已建立的制备路线：（a）中的1-氯-1- -silacyclohexanes用的[Fe（η反应5 -C 5 H ^ 5）（CO ）2 ] - ，得到硅-铁化合物的[Fe（η 5 -C 5 H ^ 5）（CO）2 - {[图形省略1 H 2 }] R 2 = H，（8）; R 2 =我，（9）；[R 2 =苯基（10）]，然后用光化学PPH取代3，得到相应的配合物的[Fe（η 5 -C5 H 5）（CO）（PPh 3）{[省略图] H 2 }] [R 2＝ H，（11）；R 2 =我，（12）；R 2＝ Ph（13）]，它们在Fe上是手性的；（ b）在金属上进行氢硅烷化，得到单核络合物[Co（CO） 4 {[图省略] H 2 }] [R 2 = Me，（14）R 2 = Ph，（15），R

  DOI：

  10.1039/dt9820002461
• 作为产物：
  描述：

  bromo-[5-(bromomagnesio)pentyl]magnesium 在 乙醚 、 三氯硅烷 作用下， 生成 1-Methyl-1-silacyclohexan
  参考文献：
  名称：

  Cyclic Organosilicon Compounds. II. Ring Size and Reactivity in the Alkali-catalyzed Hydrolysis of Silanes

  摘要：

  DOI：

  10.1021/ja01652a036

文献信息

• A convenient synthetic route to methylated silacyclohexanes
  作者：Binh T. Nguyen、Frank K. Cartledge

  DOI：10.1021/jo00362a009

  日期：1986.6
• Infrared and Raman spectra, conformations, quantum chemical calculations and spectral assignments of 1-methyl-1-silacyclohexane
  作者：Peter Klaeboe、Anne Horn、Claus J. Nielsen、Valdemaras Aleksa、Gamil A. Guirgis、Justin K. Wyatt、Horace W. Dukes

  DOI：10.1016/j.molstruc.2012.10.045

  日期：2013.2

  Raman spectra of of 1-methyl-1-silacyclohexane as a liquid were recorded at 293 K and depolarization data obtained. Additional Raman spectra were recorded at various temperatures between 293 and 143 K, and intensity changes with temperature of certain Raman bands were detected. A supercooled liquid appeared after slow cooling, but an amorphous phase was observed after shock freezing to 78 K. After annealing, first a plastic phase and subsequently a crystal were observed. In the crystalline phase spectral shifts and some vanishing bands were observed.The infrared spectra of the vapor and liquid were studied at ambient temperature and the solid sample investigated at 78 K. Negligible spectral changes ocurred at 78 K compared with the fluid state, but after annealing to ca. 170 K an apparent crystal was formed and a few bands vanished and others were shifted.The compound exists in two conformers, equatorial (e) and axial (a) in the liquid, amorphous and plastic phases, but only the e-conformer was present in the crystal. The experimental results suggest that the e-conformer has 0.6 kJ mol(-1) lower energy than a in the liquid.B3LYP calculations with various basis sets gave a conformational enthalpy difference Delta H (a-e) around 2.4 kJ mol(-1) while G3 model chemistry gave 0.6 kJ mol(-1). Infrared and Raman intensities, polarization ratios and vibrational frequencies for the e and a conformers were calculated. The fundamental wave-numbers were also derived in the anharmonic approximation in B3LYP/cc-pVTZ calculations. A relative deviation of 0.94% and 1.31% between the observed and calculated wave numbers for the 57 modes of the e-and a-conformers, respectively, was obtained. (C) 2012 Elsevier B.V. All rights reserved.
• NGUYEN, BINH, T.;CARTLEDGE, F. K., J. ORG. CHEM., 1986, 51, N 12, 2206-2210
  作者：NGUYEN, BINH, T.、CARTLEDGE, F. K.

  DOI：——

  日期：——
• Transition-metal silacyclohexyl derivatives. Crystal and molecular structure of carbonyl(η-cyclopentadienyl)(1 -phenyl-1 -silacyclohex-1 -yl)-(triphenylphosphine)iron(<scp>II</scp>)
  作者：Rupert D. Holmes-Smith、Stephen R. Stobart、Jerry L. Atwood、William E. Hunter

  DOI：10.1039/dt9820002461

  日期：——

  [Fe(η5-C5H5)(CO)(PPh3)[graphic omitted]H2}][R2= H, (11); R2= Me, (12); R2= Ph (13)] which are chiral at Fe; (b) hydrosilylation at the metal to give mononuclear complexes [Co(CO)4[graphic omitted]H2}][ R2= Me, (14) R2= Ph, (15), R2= Cl (16)] and [Mn(CO)5[graphic omitted]H2}][R2= Me, (17); R2= Ph (18)] from [Co2(CO)8] or [Mn2(CO)10], binuclear complexes [M(CO)4[[graphic omitted]H2]}2][M = Ru, R2= Me

  过渡金属配合物silacyclohexyl（1-金属-1- silacyclohexanes）的合成报道通过两个已建立的制备路线：（a）中的1-氯-1- -silacyclohexanes用的[Fe（η反应5 -C 5 H ^ 5）（CO ）2 ] - ，得到硅-铁化合物的[Fe（η 5 -C 5 H ^ 5）（CO）2 - [图形省略1 H 2 }] R 2 = H，（8）; R 2 =我，（9）；[R 2 =苯基（10）]，然后用光化学PPH取代3，得到相应的配合物的[Fe（η 5 -C5 H 5）（CO）（PPh 3）[省略图] H 2 }] [R 2＝ H，（11）；R 2 =我，（12）；R 2＝ Ph（13）]，它们在Fe上是手性的；（ b）在金属上进行氢硅烷化，得到单核络合物[Co（CO） 4 [图省略] H 2 }] [R 2 = Me，（14）R 2 = Ph，（15），R
• Cyclic Organosilicon Compounds. II. Ring Size and Reactivity in the Alkali-catalyzed Hydrolysis of Silanes
  作者：Robert West

  DOI：10.1021/ja01652a036

  日期：1954.12