| 92533-00-1

• 分子结构分类: 有机化合物 - 有机卤素化合物
• CAS: 92533-00-1
• 化学式: CF₃*H₂O
• 分子量: 87.0215
• InChiKey: PFVDENISZOOSMO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.52
• 重原子数：
  5.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  31.5
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  氟里昂-13 在 oxonium 作用下， 以 gaseous matrix 为溶剂， 生成 trifluoromethylium 、 chlorodifluoromethyl cation 、 difluoro(hydroxy)methylium 、
  参考文献：
  名称：

  Chemistry of H2O+ (oxoniumyl) with tetrafluoroethene, hexafluoroethane, and CF3X (X = F, Cl, Br, I)

  摘要：

  The reactions of H2O+ with CF4, C2F6, C2F4, CF3Cl, CF3Br, and CF3I have been studied at 300 and 499 K. The measurements were conducted using a variable-temperature-selected ion flow tube apparatus. H2O+ reacts via charge transfer with C2F4 with rate constants equal to 1.4 x 10(-9) and 1.5 x 10(-9) cm3 s-1 at 300 and 499 K, respectively. The reactions with CF3X (X = Cl, Br, I) all proceed at the collision rate at 300 and 499 K within experimental uncertainty. The rate constants are in the range 1.6 x 10(-9)-2.1 x 10(-9) cm3 s-1. The reactions of H2O+ with CF3X produce CF3+ and CF2X+ for X = Cl, Br, I, CF2OH+ for X = Cl, Br, and CF3X+ for X = Br, I. The reaction with CF3Cl also forms the ionic product CF3OH2+. No reaction was observed between H2O+ and the reactant neutrals CF4 and C2F6; the rate constants are less than 5 x 10(-12) cm3 s-1 at 300 and 499 K. Upper limits to the heats of formation of CF2Cl+, CF2Br+, and CF2I+ have been derived from the data and are < 506, < 566, and < 624 kJ mol-1, respectively.

  DOI：

  10.1021/j100186a050