Peroxychloroacetyl nitrate

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机含氧阴离子化合物
• 英文名称: Peroxychloroacetyl nitrate
• 英文别名: Nitro 2-chloroethaneperoxoate
• 化学式: C₂H₂ClNO₅
• 分子量: 155.495
• InChiKey: IEQWXJNETVFAEB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  81.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  氯乙醛 在 氯 、 二氧化氮 作用下， 23.9 ℃ 、93.33 kPa 条件下， 反应 0.01h， 生成 甲酰氯 、 Peroxychloromethyl nitrate 、 Peroxychloroacetyl nitrate
  参考文献：
  名称：

  FTIR Spectroscopic Studies of the Mechanisms of the Halogen Atom Initiated Oxidation of Haloacetaldehydes

  摘要：

  Product studies of Cl atom initiated oxidation of ClCH2CHO and Br atom initiated oxidation of BrCH2CHO were conducted by FTIR spectroscopy at 297 +/- 2 K in 700 Torr of O-2/N-2 diluent, using reactant partial pressures in both the torr and millitorr ranges. The halogen atoms initiate reaction via hydrogen abstraction from the aldehydic group (CHO), producing haloacetyl radicals, XCH(2)CO, where X = Cl or Pr. In 700 Torr of air, the XCH(2)CO radicals may react via three channels: (i) O-2-addition, XCH(2)CO + O-2 --> XCH(2)C(O)O-2; (ii) unimolecular dissociation by C-C bond cleavage, XCH(2)CO (+M) --> XCH(2) + CO (+M); and (iii) unimolecular dissociation by C-X bond cleavage, XCH(2)CO (+M) --> X + CH2C=O (+M). All three channels were observed for BrCH,CO radicals, enabling estimation of the branching ratios, but ClCH2CO reacts only by O-2-addition. Subsequent reactions of XCH(2)C(O)O-2 radicals lead to XCH(2)O radical and CO2 formation. The ClCH2O radical reacts with O-2 to produce CHClO and HO2, while the BrCH2O radical mainly eliminates the Pr atom, based on CH2O detected.

  DOI：

  10.1021/jp953103q