1,2-diphenyl-4,4-bis(trifluoromethyl)-1-hydrobenzo[d][1,3,2]oxazaphosphepin-5(4H)-one 2-oxide | 1145728-00-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 1,2-diphenyl-4,4-bis(trifluoromethyl)-1-hydrobenzo[d][1,3,2]oxazaphosphepin-5(4H)-one 2-oxide
• CAS: 1145728-00-2
• 化学式: C₂₂H₁₄F₆NO₃P
• 分子量: 485.322
• InChiKey: UKAHGUOVAWFBRB-UHFFFAOYSA-N

物化性质

• 沸点：
  494.6±55.0 °C(predicted)
• 密度：
  1.50±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.42
• 重原子数：
  33.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  46.61
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1,2-diphenyl-4,4-bis(trifluoromethyl)-1-hydrobenzo[d][1,3,2]oxazaphosphepin-5(4H)-one 2-oxide 以 acidic aq. solution 、 乙醇 为溶剂， 反应 36.0h， 生成 2-hydroxy-1-(2'-phenylamino)phenyl-2-trifluoromethyl-3,3,3-trifluoropropan-1-one
  参考文献：
  名称：

  Reaction of 2-R-benzo[d]-1,3,2-oxazophosphorin-8-one with hexafluoroacetone. Synthesis and steric structure of 3-phenyl-9,9-bis(trifluoromethyl)-2-ethoxybenzo[d]-1,3,2-oxazaphosphepine-2,8-dione

  摘要：

  Reaction of hexafluoroacetone with 2-R-benzo[d]-1,3,2-oxazophosphorin-8-ones leads to the formation of seven-membered nitrogen-containing heterocycles, the derivatives of 3-phenyl-9,9-bis (trifluoromethyl)benzo[d]-1,3,2-oxaza-phosphepine-2,8-diones. Steric structure of 2,3-diphenyl-9,9-bis (trifluoromethyl)-benzo[d]-1,3,2-oxazaphosphepine-2,8-di-one was established by X-ray structural analysis. By hydrolysis of the phosphepines a functionally substituted fluorinated ketone, 2-hydroxy-1-(2'phenylamino)phenyl-2-trifluoromethyl-3,3,3-trifluoro)propan-1-one, was obtained.

  DOI：

  10.1134/s1070363208030110
• 作为产物：
  描述：

  1,2-diphenyl-1,2-dihydro-4H-benzo[d][1,3,2]oxazaphosphinin-4-one 、 六氟丙酮 以 四氯化碳 为溶剂， 反应 72.0h， 以47%的产率得到1,2-diphenyl-4,4-bis(trifluoromethyl)-1-hydrobenzo[d][1,3,2]oxazaphosphepin-5(4H)-one 2-oxide
  参考文献：
  名称：

  Reaction of 2-R-benzo[d]-1,3,2-oxazophosphorin-8-one with hexafluoroacetone. Synthesis and steric structure of 3-phenyl-9,9-bis(trifluoromethyl)-2-ethoxybenzo[d]-1,3,2-oxazaphosphepine-2,8-dione

  摘要：

  Reaction of hexafluoroacetone with 2-R-benzo[d]-1,3,2-oxazophosphorin-8-ones leads to the formation of seven-membered nitrogen-containing heterocycles, the derivatives of 3-phenyl-9,9-bis (trifluoromethyl)benzo[d]-1,3,2-oxaza-phosphepine-2,8-diones. Steric structure of 2,3-diphenyl-9,9-bis (trifluoromethyl)-benzo[d]-1,3,2-oxazaphosphepine-2,8-di-one was established by X-ray structural analysis. By hydrolysis of the phosphepines a functionally substituted fluorinated ketone, 2-hydroxy-1-(2'phenylamino)phenyl-2-trifluoromethyl-3,3,3-trifluoro)propan-1-one, was obtained.

  DOI：

  10.1134/s1070363208030110