Ethyl, 1-methyl-2-(trifluoromethoxy)- | 52044-04-9

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代烷
• 英文名称: Ethyl, 1-methyl-2-(trifluoromethoxy)-
• CAS: 52044-04-9
• 化学式: C₄H₆F₃O
• 分子量: 127.086
• InChiKey: AXKWUTLOJLELHH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.75
• 重原子数：
  8.0
• 可旋转键数：
  2.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  9.23
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  三聚丙烯 、 trifluoroketone 生成 Ethyl, 1-methyl-2-(trifluoromethoxy)-
  参考文献：
  名称：

  三氟甲氧基自由基与烯烃反应的长路径红外光谱研究

  摘要：

  The reactions of CF3O radicals with alkenes have been studied using the long path FTIR method in the visible (lambda greater-than-or-equal-to 400 nm) photolysis of mixtures containing CF3NO, NO, and alkene (in milliTorr range) in 700 Torr of 02/N2 at 297 +/- 2 K. Kinetic and spectroscopic evidence has been obtained for the occurrence of the addition reaction (a) CF3O. + > C=C < --> adduct, and the subsequent reactions involving the adducts, for several alkenes. Using the reaction (b) CF3O. + NO --> CF2O + FNO as the reference reaction, values for the relative rate constants k(a)/k(b) have been determined to be 0.7 +/- 0.2(sigma), 0.9 +/- 0.2(sigma), 1.1 +/- 0.3(sigma), and 1.7 +/- 0.4(sigma) for CH2=CH2, CH3CH=CH2, trans-CH3CH=CHCH3, and (CH3)2C=C(CH3)2, respectively. Using the value of the rate constant for reaction b recently reported by Bavilacqua et al.4 (k(b) = (2 +/- 1) X 10-(11) cm3 molecule-1 s-1), the values of the rate constants k(a) have been calculated to be (1.4 +/- 0.8) X 10(-11), (1.8 +/- 1.0) X 10(-11), (2.2 +/- 1.3) X 10(-11), and (3.4 +/- 1.9) X 10(-11) cm3 molecule-1 s-1 for CH2=CH2, CH3CH2=CH2, trans-CH3CH=CHCH3, and (CH3)2C=C(CH3)2, respectively.

  DOI：

  10.1021/j100130a008