2-chloroethyl trifluorosilane | 2805-05-2

• 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
• 英文名称: 2-chloroethyl trifluorosilane
• 英文别名: 2-chloroethyltrifluorosilane；(2-chloro-ethyl)-trifluoro-silane；(2-Chlor-aethyl)-trifluor-silan；2-chloroethyl(trifluoro)silane
• CAS: 2805-05-2
• 化学式: C₂H₄ClF₃Si
• mdl: MFCD19232451
• 分子量: 148.587
• InChiKey: VAMIUUJMUNMTDH-UHFFFAOYSA-N

物化性质

• 沸点：
  68.5 °C(Press: 749.5 Torr)
• 密度：
  1.3661 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  1.76
• 重原子数：
  7
• 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：
  3

反应信息

• 作为反应物：
  描述：

  2-chloroethyl trifluorosilane 生成 氯三氟硅烷 、 乙烯
  参考文献：
  名称：

  Infrared photoreaction of 2-chloroethyltrifluorosilane

  摘要：

  Infrared laser dissociation of 2-chloroethyltrifluorosilane has been studied in light of silicon isotopes separation. The reaction occurs via beta-elimination mechanism to yield ethylene and chlorotrifluorosilane as products. The dissociation has a relatively low energy barrier what was confirmed by high-level quantum chemical calculations. High enrichment of (30)Si isotope was demonstrated. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jphotochem.2011.05.004
• 作为产物：
  描述：

  2-氯乙基三氯硅烷 在 三氟化锑 作用下， 以 二丁醚 为溶剂， 生成 2-chloroethyl trifluorosilane
  参考文献：
  名称：

  Conformational stabilities, ab initio calculations and structural parameters for 2-chloroethyl silane and 2-chloroethyl trifluorosilane

  摘要：

  The infrared spectra of gaseous and solid 2-chloroethyl silane, ClCH(2)CH(2)SiH(3) and 2-chloroethyl trifluorosilane, ClCH(2)CH(2)SiF(3), was recorded. Additionally, the variable temperature infrared spectra of the sample dissolved in liquid xenon was obtained. Both the trans and gauche conformers are present in the fluid phases. For 2-chloroethyl silane only the trans conformer is present in the solid form but for the 2-chloroethyl trifluorosilane molecule the gauche rotamer is the more stable form in the solid. The enthalpy difference between the two conformers for 2-chloroethyl silane was determined to be 181 +/- 12 cm(-1) (2.17 +/- 0.14 kJ/mol) and for 2-chloroethyl trifluorosilane 55 +/- 11 cm(-1) (658 +/- 132 J/mol) with the trans conformers more stable for both molecules. Ab initio calculations were carried out at the RHF/6-31G* and MP2/6-31G*levels for both molecules from which structural parameters and conformational stabilities were determined. The predicted conformational stabilities are consistent with the experimental results. (C) 1999 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(98)00768-6

文献信息

• Infrared Multiple Photon Dissociation of Chloromethyltrifluorosilane
  作者：Pavel V. Koshlyakov、Sergey R. Gorelik、Evgeniy N. Chesnokov、Oleg S. Aseev、Asylkhan A. Rakhymzhan、Alexander K. Petrov

  DOI：10.1111/j.1751-1097.2009.00541.x

  日期：2009.7

  Infrared multiphoton absorption and dissociation of chloromethyltrifluorosilane molecules under the action of pulsed transversely excited atmospheric pressure CO2 laser were experimentally studied. Dissociation products were analyzed. The dissociation proceeds via chlorine atom transfer from carbon to silicone. High degrees of silicon isotope separation were achieved. The presence of alpha-chlorine

  实验研究了脉冲横向激发大气压CO 2激光对氯甲基三氟硅烷分子的红外多光子吸收和解离。分析了解离产物。离解是通过氯原子从碳到硅的转移而进行的。实现了高度的硅同位素分离。硅有机化合物中α-氯原子的存在显着改善了多个光子的离解特性，并显着提高了同位素选择性。
• Ponomarenko; Snegowa, Zhurnal Obshchei Khimii, 1957, vol. 27, p. 2067,2070; engl. Ausg. S. 2122, 2125
  作者：Ponomarenko、Snegowa

  DOI：——

  日期：——
• Infrared photoreaction of 2-chloroethyltrifluorosilane
  作者：Petr S. Dementyev、Anton S. Nizovtsev、Evgenii N. Chesnokov

  DOI：10.1016/j.jphotochem.2011.05.004

  日期：2011.7

  Infrared laser dissociation of 2-chloroethyltrifluorosilane has been studied in light of silicon isotopes separation. The reaction occurs via beta-elimination mechanism to yield ethylene and chlorotrifluorosilane as products. The dissociation has a relatively low energy barrier what was confirmed by high-level quantum chemical calculations. High enrichment of (30)Si isotope was demonstrated. (C) 2011 Elsevier B.V. All rights reserved.
• Conformational stabilities, ab initio calculations and structural parameters for 2-chloroethyl silane and 2-chloroethyl trifluorosilane
  作者：Gamil A. Guirgis、Yasser E. Nashed、Peter Klaeboe、James R. Durig

  DOI：10.1016/s0022-2860(98)00768-6

  日期：1999.5

  The infrared spectra of gaseous and solid 2-chloroethyl silane, ClCH(2)CH(2)SiH(3) and 2-chloroethyl trifluorosilane, ClCH(2)CH(2)SiF(3), was recorded. Additionally, the variable temperature infrared spectra of the sample dissolved in liquid xenon was obtained. Both the trans and gauche conformers are present in the fluid phases. For 2-chloroethyl silane only the trans conformer is present in the solid form but for the 2-chloroethyl trifluorosilane molecule the gauche rotamer is the more stable form in the solid. The enthalpy difference between the two conformers for 2-chloroethyl silane was determined to be 181 +/- 12 cm(-1) (2.17 +/- 0.14 kJ/mol) and for 2-chloroethyl trifluorosilane 55 +/- 11 cm(-1) (658 +/- 132 J/mol) with the trans conformers more stable for both molecules. Ab initio calculations were carried out at the RHF/6-31G* and MP2/6-31G*levels for both molecules from which structural parameters and conformational stabilities were determined. The predicted conformational stabilities are consistent with the experimental results. (C) 1999 Elsevier Science B.V. All rights reserved.