溴甲基氟二甲基硅烷 | 54417-70-8

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 中文名称: 溴甲基氟二甲基硅烷
• 英文名称: bromomethyl dimethyl fluorosilane
• 英文别名: Bromomethyldimethylfluorosilane；bromomethyl-fluoro-dimethylsilane
• CAS: 54417-70-8
• 化学式: C₃H₈BrFSi
• 分子量: 171.084
• InChiKey: XWZKRGDUUWNWCJ-UHFFFAOYSA-N

物化性质

• 沸点：
  98.4±23.0 °C(Predicted)
• 密度：
  1.291±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  6
• 可旋转键数：
  1
• 环数：
  0.0
• 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：
  1

反应信息

• 作为产物：
  描述：

  溴甲基二甲基氯硅烷 在 三氟化锑 作用下， 反应 1.0h， 生成 溴甲基氟二甲基硅烷
  参考文献：
  名称：

  用振动光谱和从头算方法研究溴甲基二甲基氟硅烷的构象异构体

  摘要：

  摘要 采用振动光谱法和从头算量子化学方法合成并研究了氯甲基二甲基氟硅烷(CH2Cl(CH3)2SiF)。在 295 到 174 K 之间的七个温度下获得了液体的拉曼光谱，并记录了无定形和结晶固体的光谱。在 4000 和 50 cm-1 之间获得了蒸汽、非晶态和结晶态的红外光谱。将化合物与氩气和氮气混合，并将蒸气混合物沉积在 5 和 15 K 的 CsI 窗口上，在退火前后的 4000-400 cm-1 范围内记录红外光谱。光谱表明，该化合物在蒸气、液体、未退火的基质和无定形固体中以反和 gauche 构象异构体形式存在。当流体相中存在的红外和拉曼谱带在结晶后消失时，观察到六种情况。液体中的拉曼温度研究得出 ΔconfH = 0.2 ± 0.15 kJ mol-1。gauche 构象异构体是低能量构象异构体，也是晶体中唯一存在的构象异构体。退火至约 50 ℃后，氩气和氮基体光谱中的 IR 谱带消失。28-34

  DOI：

  10.1016/s0022-2860(96)09460-4

文献信息

• Zur Synthese von Siloxanen
  作者：U. Scheim、A. Porzel、K. Rühlmann

  DOI：10.1016/0022-328x(88)80636-3

  日期：1988.10

  The cleavage of siloxane bonds by BF3 was investigated kinetically by 1H NMR spectroscopy. The reactions could be evaluated by use of a pseudo-first order rate law, when a sufficiently large excess of BF3 was used. The order with respect to BF3 was found to be 4.7. The rate constants obtained could be correlated to σ*-values with a ϱ*-value of −1.0. The σ*-value found previously by 29Si NMR spectroscopy

  通过1 H NMR光谱动力学研究了BF 3对硅氧烷键的裂解。当使用足够过量的BF 3时，可以通过使用伪一级速率定律评估反应。发现相对于BF 3的顺序为4.7。所得到的速率常数可以被关联到σ * -值与ρ * -1.0 -值。确认了先前通过29 Si NMR光谱法测得的Me 3 SiO基为0.35的σ *值。
• Reaction of carboxylic acid fluorides and perfluoropropylene oxide with (acyloxymethyl)dimethylethoxysilanes
  作者：K. A. Andrianov、A. K. Dabagova、V. V. Shokina、I. L. Knunyants

  DOI：10.1007/bf00922801

  日期：1974.9
• The Conformers of Bromomethyl Dimethyl Fluorosilane Studied by Vibrational Spectroscopy and ab Initio Methods.
  作者：Heidi M. Jensen、Gamil A. Guirgis、Peter Klaeboe、Claus J. Nielsen、Valdemaras Aleksa

  DOI：10.3891/acta.chem.scand.52-1359

  日期：——

  Bromomethyl dimethyl fluorosilane (CH2Br(CH3)(2)SiF) has been synthesized for the first time. Raman spectra of the liquid were obtained at various temperatures between 295 and 163 K, and spectra of the amorphous and crystalline solids were recorded. The infrared spectra of the vapor and of the amorphous and crystalline states at liquid nitrogen temperature were obtained. IR spectra of the compound, isolated in argon and nitrogen matrices, were recorded at 5 and 15 K.The compound is present as anti and gauche conformers in the vapor and in the liquid states. Five infrared and eight Raman bands present in these phases vanished upon crystallization. Raman temperature studies in the liquid gave a Delta(conf)H(anti-gauche) value of 0.4+/-0.3 kJ mol(-1); gauche was the low-energy conformer and was also present in the crystal. The infrared bands vanishing in the argon and nitrogen matrix spectra after annealing to ca. 25-28 K suggested that the anti conformer had a lower energy than gauche in both matrices. The conformational barrier was estimated to be 6-7 kJ mol(-1).Ab initio calculations on different levels of approximation gave optimized geometries, infrared and Raman intensities and Vibrational frequencies for the anti and gauche conformers. All calculations predicted the anti as the low-energy conformer. After scaling, a reasonably good agreement between the experimental and calculated wavenumbers for the two rotamers was obtained.
• SCHEIM, U.;PORZEL, A.;RUHLMANN, K., J. ORGANOMET. CHEM., 354,(1988) N 1, C. 31-37
  作者：SCHEIM, U.、PORZEL, A.、RUHLMANN, K.

  DOI：——

  日期：——
• The conformers of bromomethyl dimethyl fluorosilane studied by vibrational spectroscopy and ab initio methods
  作者：H.M. Jensen、P. Klaeboe、C.J. Nielsen、V. Aleksa、Gamil A. Guirgis、J.R. Durig

  DOI：10.1016/s0022-2860(96)09460-4

  日期：1997.6

  ab initio quantum chemical methods. Raman spectra of the liquid were obtained at seven temperatures between 295 and 174 K, and spectra of the amorphous and crystalline solids were recorded. The infrared spectra of the vapour, of the amorphous and crystalline states were obtained between 4000 and 50 cm−1. The compound was mixed with argon and nitrogen and the vapour mixture was deposited on a CsI window

  摘要 采用振动光谱法和从头算量子化学方法合成并研究了氯甲基二甲基氟硅烷(CH2Cl(CH3)2SiF)。在 295 到 174 K 之间的七个温度下获得了液体的拉曼光谱，并记录了无定形和结晶固体的光谱。在 4000 和 50 cm-1 之间获得了蒸汽、非晶态和结晶态的红外光谱。将化合物与氩气和氮气混合，并将蒸气混合物沉积在 5 和 15 K 的 CsI 窗口上，在退火前后的 4000-400 cm-1 范围内记录红外光谱。光谱表明，该化合物在蒸气、液体、未退火的基质和无定形固体中以反和 gauche 构象异构体形式存在。当流体相中存在的红外和拉曼谱带在结晶后消失时，观察到六种情况。液体中的拉曼温度研究得出 ΔconfH = 0.2 ± 0.15 kJ mol-1。gauche 构象异构体是低能量构象异构体，也是晶体中唯一存在的构象异构体。退火至约 50 ℃后，氩气和氮基体光谱中的 IR 谱带消失。28-34