3-(4-chlorobenzoyl)-4-hydroxyisochromen-1-one | 914930-57-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(4-chlorobenzoyl)-4-hydroxyisochromen-1-one
• CAS: 914930-57-7
• 化学式: C₁₆H₉ClO₄
• 分子量: 300.698
• InChiKey: BEIDKOLMCPBYCX-UHFFFAOYSA-N

物化性质

• 熔点：
  177-178 °C(Solv: ethanol (64-17-5))
• 沸点：
  477.3±45.0 °C(Predicted)
• 密度：
  1.510±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-(4-chlorobenzoyl)-4-hydroxyisochromen-1-one 、 乙氧甲酰基亚甲基三苯基膦 在 N-甲基吡咯烷酮 作用下， 反应 0.25h， 以50%的产率得到4-(4-chlorophenyl)pyrano[3,2-c]isochromene-2,6-dione
  参考文献：
  名称：

  3-Benzoyl-4-hydroxyisochromen-1-one Derivatives, Their Synthesis and Synthetic Application

  摘要：

  3-Benzoyl-1,4-isochromandione derivatives were prepared by cyclization of phenacyl phthalates (2). The cyclization was done in the presence of N-methylpyrrolidone and potassium hydroxide. These compounds served as intermediates for the synthesis of more complicated isocoumarine derivatives. A Wittig reaction with (carbethoxymethylene)triphenyl phosphorane was conducted in a microwave reactor and resulted in the formation of substituted 4-phenylpyrano[3,2-c]isochromene-2,6-dione.

  DOI：

  10.3987/com-06-10757
• 作为产物：
  描述：

  o-phthalic acid 1-[2-(4-chlorophenyl)-2-oxoethyl] ester 2-ethyl ester 在 氢氧化钾 作用下， 以 N-甲基吡咯烷酮 为溶剂， 反应 1.67h， 以52%的产率得到3-(4-chlorobenzoyl)-4-hydroxyisochromen-1-one
  参考文献：
  名称：

  3-Benzoyl-4-hydroxyisochromen-1-one Derivatives, Their Synthesis and Synthetic Application

  摘要：

  3-Benzoyl-1,4-isochromandione derivatives were prepared by cyclization of phenacyl phthalates (2). The cyclization was done in the presence of N-methylpyrrolidone and potassium hydroxide. These compounds served as intermediates for the synthesis of more complicated isocoumarine derivatives. A Wittig reaction with (carbethoxymethylene)triphenyl phosphorane was conducted in a microwave reactor and resulted in the formation of substituted 4-phenylpyrano[3,2-c]isochromene-2,6-dione.

  DOI：

  10.3987/com-06-10757