4-hydroxy-3-(4-methylbenzoyl)isochromen-1-one | 914930-56-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-hydroxy-3-(4-methylbenzoyl)isochromen-1-one
• CAS: 914930-56-6
• 化学式: C₁₇H₁₂O₄
• 分子量: 280.28
• InChiKey: HGENOQYIPHFCAH-UHFFFAOYSA-N

物化性质

• 熔点：
  148-150 °C(Solv: ethanol (64-17-5))
• 沸点：
  462.7±45.0 °C(Predicted)
• 密度：
  1.378±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.04
• 重原子数：
  21.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  67.51
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-hydroxy-3-(4-methylbenzoyl)isochromen-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 0.12h， 以34%的产率得到4-p-tolylpyrano[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-ethyl ester 2-(2-oxo-2-p-tolylethyl) ester 在 氢氧化钾 作用下， 以 N-甲基吡咯烷酮 为溶剂， 反应 2.5h， 以53%的产率得到4-hydroxy-3-(4-methylbenzoyl)isochromen-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