2-(Trifluoromethyl)-2-propanol nitrite | 84783-20-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-(Trifluoromethyl)-2-propanol nitrite
• 英文别名: (1,1,1-trifluoro-2-methylpropan-2-yl) nitrite
• CAS: 84783-20-0
• 化学式: C₄H₆F₃NO₂
• 分子量: 157.092
• InChiKey: VCZMEVRPIJTGQV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  10
• 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：
  38.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-三氟甲基-2-丙醇 在 dinitrogen tetraoxide 、 二氧化氮 作用下， 24.84 ℃ 、50.0 kPa 条件下， 生成 2-(Trifluoromethyl)-2-propanol nitrite
  参考文献：
  名称：

  2NO2↔N2O4与叔丁醇部分氟化衍生物气相反应体系的实验与理论研究

  摘要：

  The reversible reaction between NO2/N204 and CF3C(CH3)20H has been studied using UV-Vis spectrophotometry. The final product -CF3C(CH3)20NO- of this reaction was identified by its UV spectrum in the wavelength range of 340-420 nm. The absorption spectrum of CF3C(CH3)20N0 was recorded and the values of the absorption cross sections for prominent bands at 354.0; 367.5; 390.0 nm were derived. The kinetics of the reaction has been investigated in the temperature range of 298-358 K to follow the NO2 decay in a real time of the reaction. The rate constant for the forward ks as well as for the reverse k6 reaction has been obtained and their values at 298 K are: 10-19 k5/cm3 molecule-1 s-1 1.4 0.3 and 10-19 k6/cm3 molecule-1 s-1 15.0 4.0. From the temperature dependence of the rate constants the activation energy for the forward E6 and for the reverse E6 reaction has been calculated. It was proposed that the reaction mechanism is complex and N204 is the reactive species.The UV-Vis spectra have for all studied compounds been calculated. The possible reason of absence of the reaction between (CF3)3COH, CH3C(CF3)20H and N204 has been proposed. All possible stable conformers of studied moieties have been obtained. Molecular Electrostatic Potential Surfaces (MEPS) of all structures have been derived. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2014.04.066