7,8-dihydroxy-4-methyl-2-oxo-2H-chromene-6-carbaldehyde | 104094-19-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 7,8-dihydroxy-4-methyl-2-oxo-2H-chromene-6-carbaldehyde
• 英文别名: 7,8-Dihydroxy-4-methyl-2-oxo-2H-chromen-6-carbaldehyd；7,8-dihydroxy-4-methyl-2-oxochromene-6-carbaldehyde
• CAS: 104094-19-1
• 化学式: C₁₁H₈O₅
• 分子量: 220.182
• InChiKey: HDRMCCPROQNALS-UHFFFAOYSA-N

物化性质

• 熔点：
  268 °C(Solv: acetic acid (64-19-7))
• 沸点：
  429.4±45.0 °C(Predicted)
• 密度：
  1.533±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  83.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  7,8-dihydroxy-4-methyl-2-oxo-2H-chromene-6-carbaldehyde 在 sodium hydroxide 、 双氧水 作用下， 生成 6,7,8-三羟基-4-甲基-2H-苯并吡喃-2-酮
  参考文献：
  名称：

  Formylation of Benzopyrones. II. Formylation of Hydroxycoumarins with N-Methylformanilide¹

  摘要：

  DOI：

  10.1021/jo01363a025
• 作为产物：
  描述：

  7,8-二羟基-4-甲基香豆素 、 乌洛托品 在 溶剂黄146 作用下， 生成 7,8-dihydroxy-4-methyl-2-oxo-2H-chromene-6-carbaldehyde
  参考文献：
  名称：

  Formylation of Benzopyrones. II. Formylation of Hydroxycoumarins with N-Methylformanilide¹

  摘要：

  DOI：

  10.1021/jo01363a025

文献信息

• Photo- and ionochromic indoline spiropyrans based on 7,8-dihydroxy-4-methyl-2-oxo-2H-chromene-6-carbaldehyde
  作者：O. G. Nikolaeva、O. Yu. Kostyrina、E. N. Shepelenko、A. V. Tsukanov、A. V. Metelitsa、G. S. Borodkin、A. D. Dubonosov、V. A. Bren’、V. I. Minkin

  DOI：10.1134/s1070428011090193

  日期：2011.9

  A number of indoline spiropyrans were synthesized from 7,8-dihydroxy-4-methyl-2-oxo-2H-chromene-6-carbaldehyde. The products were found to exhibit both photochromic and ionochromic properties. According to the UV, IR, and H-1 NMR spectral data, they exist in the spiro form. Irradiation at lambda 365 nm in 2-methylbutane-propan-2-ol (4:1) at 203 K induces their isomerization into colored merocyanine structure. Addition of alkaline earth and transition metal salts to acetonitrile solutions of these compounds at room temperature changes the isomer ratio and leads to formation of merocyanine complexes characterized by different colors, so that visual detection of Zn2+, Mg2+, Hg2+, and Pb2+ ions is possible.