ChemBridge 6886732 | 381700-14-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: ChemBridge 6886732
• 英文别名: 2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-2,3-dihydro-4H-chromen-4-one；2-(difluoromethyl)-2-hydroxy-5,7-dimethyl-3H-chromen-4-one
• CAS: 381700-14-7
• 化学式: C₁₂H₁₂F₂O₃
• 分子量: 242.222
• InChiKey: KTGDBOSVPWIRTE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ChemBridge 6886732 在 盐酸 、 溶剂黄146 作用下， 以85%的产率得到2-difluoromethyl-5,7-dimethylchroman-4-one
  参考文献：
  名称：

  摘要：

  The nitration of 5,7-dimethyl-2-polyhaloalkylchromones affords either 5,7-dimethyl-6-nitro- or 5,7-dimethyl-6,8-dinitro-2-polyhaloalkylchromones, depending on the reaction conditions. Signals in the H-1 and C-13 NMR spectra of the sterically hindered chromones were completely assigned using the 2D NOESY, HETCOR, and COLOC spectra. The influence of nonplanar nitro groups on chemical shifts of carbon atoms was studied. Some spectral peculiarities of the peri-methyl group were revealed. The H-1-H-1 and C-13-H-1 spin-spin coupling constants, including the extreme six-bond long-range coupling between the protons of the Me(5) group and H(8), were determined.

  DOI：

  10.1023/a:1021340132279
• 作为产物：
  描述：

  1-(2-羟基-4,6-二甲基苯基)乙酮 、 二氟乙酸乙酯 在 lithium hydride 作用下， 以 四氢呋喃 为溶剂， 以81%的产率得到ChemBridge 6886732
  参考文献：
  名称：

  摘要：

  The nitration of 5,7-dimethyl-2-polyhaloalkylchromones affords either 5,7-dimethyl-6-nitro- or 5,7-dimethyl-6,8-dinitro-2-polyhaloalkylchromones, depending on the reaction conditions. Signals in the H-1 and C-13 NMR spectra of the sterically hindered chromones were completely assigned using the 2D NOESY, HETCOR, and COLOC spectra. The influence of nonplanar nitro groups on chemical shifts of carbon atoms was studied. Some spectral peculiarities of the peri-methyl group were revealed. The H-1-H-1 and C-13-H-1 spin-spin coupling constants, including the extreme six-bond long-range coupling between the protons of the Me(5) group and H(8), were determined.

  DOI：

  10.1023/a:1021340132279

文献信息

• ——
  作者：V. Ya. Sosnovskikh、B. I. Usachev、M. I. Kodess

  DOI：10.1023/a:1021340132279

  日期：——

  The nitration of 5,7-dimethyl-2-polyhaloalkylchromones affords either 5,7-dimethyl-6-nitro- or 5,7-dimethyl-6,8-dinitro-2-polyhaloalkylchromones, depending on the reaction conditions. Signals in the H-1 and C-13 NMR spectra of the sterically hindered chromones were completely assigned using the 2D NOESY, HETCOR, and COLOC spectra. The influence of nonplanar nitro groups on chemical shifts of carbon atoms was studied. Some spectral peculiarities of the peri-methyl group were revealed. The H-1-H-1 and C-13-H-1 spin-spin coupling constants, including the extreme six-bond long-range coupling between the protons of the Me(5) group and H(8), were determined.