2-phenoxy-2-oxo-5,6-benzo-1,3,2-dioxaphosphepane | 49785-03-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-phenoxy-2-oxo-5,6-benzo-1,3,2-dioxaphosphepane
• 英文别名: 2-phenoxy-2-oxo-5,6-benz-1,3,2-dioxaphosphepine；2-phenoxy-5,6-benz-1,3,2-dioxaphosphepin oxide；3-Phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide；3-phenoxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
• CAS: 49785-03-7
• 化学式: C₁₄H₁₃O₄P
• 分子量: 276.229
• InChiKey: KNANCGNTEHKQLX-UHFFFAOYSA-N

物化性质

• 熔点：
  91-92 °C
• 沸点：
  373.2±42.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  44.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  邻苯二甲醇 在 三氯氧磷 作用下， 生成 2-phenoxy-2-oxo-5,6-benzo-1,3,2-dioxaphosphepane
  参考文献：
  名称：

  Eu（fod）3诱导七元环磷酸酯的3 J HP变异和构象变化

  摘要：

  借助于Eu（）（3）（3- ）1,3-二氢-2,4,3-苯并二氧杂膦酸3-氧化物（1）建立了两种椅子形式（2a）和（2b）之间的构象平衡。fod）3，这引起了3 J HP的大变化，这归因于轴向磷酰基构象体的增加。

  DOI：

  10.1039/c39730000494

文献信息

• Eu(fod)3 induced 3 J HP variation and conformation changes in seven-membered-ring phosphates
  作者：Takeo Sato、Keiji Goto

  DOI：10.1039/c39730000494

  日期：——

  A conformational equilibrium between the two chair forms, (2a) and (2b), has been established for the 3-substituted 1,5-dihydro-2,4,3-benzodioxaphosphepin 3-oxides (1) with the aid of Eu(fod)3, which caused a large variation of 3JHP attributable to the increase of the axial phosphoryl conformer.

  借助于Eu（）（3）（3- ）1,3-二氢-2,4,3-苯并二氧杂膦酸3-氧化物（1）建立了两种椅子形式（2a）和（2b）之间的构象平衡。fod）3，这引起了3 J HP的大变化，这归因于轴向磷酰基构象体的增加。
• Synthesis and conformational analysis of torsionally constrained 1,3,2-dioxaphosphepanes
  作者：William N. Setzer、Milton L. Brown、Xiao Jing Yang、Melody A. Thompson、Kylen W. Whitaker

  DOI：10.1021/jo00036a011

  日期：1992.5

  A series of benzo-fused and norbornene-fused 1,3,2-dioxaphosphepanes have been synthesized and conformationally studied by proton and phosphorus-31 NMR, infrared spectroscopy, and X-ray crystallography. The NMR data are best interpreted in terms of chair-chair equilibria in which substituents on phosphorus (phenoxy, dimethylamino, and phenyl) show a remarkable preference for axial positions. Twist conformations cannot be completely ruled out, however. X-ray crystal structures have been determined for two of the norbornene-fused compounds, trans-5,6-(endo,endo-2',3'-bicyclo[2.2.1]hept-5'-eno)-2-oxo-2-phenoxy-1,3,2-dioxaphosphepane (trans-2a) and trans-5,6-(endo,endo-2',3'-bicyclo[2.2.l]hept-5'-eno)-2-oxo-2-phenyl-1,3,2-dioxaphosphepane (trans-2b), and one of the benzo-fused compounds, 5,6-benzo-2-oxo-2-phenyl-1,3,2-dioxaphosphepane (1b). The X-ray structures of the two norbornene-fused dioxaphosphepanes confirm the stereochemical assignments for these materials and show the seven-membered ring to adopt a chair conformation. A twist conformation is seen in the structure of the benzo-fused dioxaphosphepane, on the other hand.
• ARBUZOV, B. A.;KADYROV, R. A.;ARSHINOVA, R. P.;KLOCHKOV, V. V.;AGANOV, A.+, IZV. AN CCCP. CEP. XIM., 1985, N 8, 1762-1768
  作者：ARBUZOV, B. A.、KADYROV, R. A.、ARSHINOVA, R. P.、KLOCHKOV, V. V.、AGANOV, A.+

  DOI：——

  日期：——
• Steric structure of phosphorus-containing heterocycles. Communication 37. 2-Phenoxy-5,6-benz-1,3,2-dioxaphosphepines with tetracoordinated phosphorus atom
  作者：B. A. Arbuzov、R. A. Kadyrov、R. P. Arshinova、V. V. Klochkov、A. V. Aganov

  DOI：10.1007/bf00948504

  日期：1985.8