| 521281-91-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 521281-91-4
• 化学式: C₇H₄BrNO₂
• 分子量: 214.018
• InChiKey: LFTWOPCEQWBOFR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.38
• 重原子数：
  11.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  43.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 氧气 作用下， 以 1,1,2-三氯三氟乙烷（CFC-113） 为溶剂， 生成 ω-bromo-para-nitro-acetophenone
  参考文献：
  名称：

  Spin selectivity in the oxygenation of singlet phenylhalocarbenes with oxygen

  摘要：

  Singlet phenylhalocarbenes are shown to react with triplet oxygen and the apparent spin-forbidden oxygenation rates are strongly dependent on substituents, i.e. in the decreasing order of Br>Clmuch greater thanF for halogen and of p-NO2>Hmuch greater thanp-MeO for p-substituents. These results suggest the oxygenation of triplet halocarbene equilibrated with ground-state singlet, resulting in the first estimation of energy difference between the singlet and triplet states. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)02538-8
• 作为产物：
  描述：

  3-溴-3-(4-硝基苯基)-3H-双吖丙啶 以 1,1,2-三氯三氟乙烷（CFC-113） 为溶剂， 生成
  参考文献：
  名称：

  Spin selectivity in the oxygenation of singlet phenylhalocarbenes with oxygen

  摘要：

  Singlet phenylhalocarbenes are shown to react with triplet oxygen and the apparent spin-forbidden oxygenation rates are strongly dependent on substituents, i.e. in the decreasing order of Br>Clmuch greater thanF for halogen and of p-NO2>Hmuch greater thanp-MeO for p-substituents. These results suggest the oxygenation of triplet halocarbene equilibrated with ground-state singlet, resulting in the first estimation of energy difference between the singlet and triplet states. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)02538-8