| 1429755-77-0

• 分子结构分类: 有机化合物
• CAS: 1429755-77-0
• 化学式: C₃H₂F₃NO₅
• 分子量: 189.048
• InChiKey: GLESZMSRNPQOLR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.61
• 重原子数：
  12.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  78.67
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  3,3,3-三氟丙醛 在 氧气 、 氯 、 二氧化氮 作用下， 生成
  参考文献：
  名称：

  Thermal Stability of Peroxy Acyl Nitrates Formed in the Oxidation of C_xF_2x+1CH₂C(O)H (x = 1,6) in the Presence of NO₂

  摘要：

  The formation of C(x)F2(x+1)CH(2)C(O)OONO2 (x = 1,6) from the photooxidation of CxF2x+1CH2C(O)H (x = 1,6) in the presence of NO2 was investigated. The infrared spectrum of C6F13CH2C(O)OONO2 is reported for the first time, and thermal stability for both peroxynitrates at 295 K and 9.0 mbar is informed. Kinetic parameters (activation energy and pre-exponential factor) for CF3CH2C(O)OONO2 at 9.0 and 1000 mbar are: 108 +/- 2 kJ/mol, 1.5 X 10(15) and 114 +/- 2 kJ/mol, 2:4 X,10(16), respectively. A comparison is made between fluoro and hydrogenated peroxy acyl nitrates.

  DOI：

  10.1021/jp4003593