1-(5-chloro-2-hydroxy-4-methyl-phenyl)-butane-1,3-dione | 152153-24-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(5-chloro-2-hydroxy-4-methyl-phenyl)-butane-1,3-dione
• 英文别名: 1-(5-Chlor-2-hydroxy-4-methyl-phenyl)-butan-1,3-dion；1-(5-chloro-2-hydroxy-4-methylphenyl)butane-1,3-dione
• CAS: 152153-24-7
• 化学式: C₁₁H₁₁ClO₃
• 分子量: 226.66
• InChiKey: KTWHTDRQVWTPRB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.52
• 重原子数：
  15.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  54.37
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-(5-chloro-2-hydroxy-4-methyl-phenyl)-butane-1,3-dione 在 盐酸 、 溶剂黄146 作用下， 生成 6-chloro-2,7-dimethyl-chromen-4-one
  参考文献：
  名称：

  Wittig, Chemische Berichte, 1924, vol. 57, p. 92

  摘要：

  DOI：
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 sodium ethanolate 作用下， 生成 1-(5-chloro-2-hydroxy-4-methyl-phenyl)-butane-1,3-dione
  参考文献：
  名称：

  Wittig, Chemische Berichte, 1924, vol. 57, p. 92

  摘要：

  DOI：

文献信息

• Infrared spectra and theoretical study of methyl, formyl and acetyl derivatives of chromones
  作者：Hafen Mohamad El-Metwally El-Shaaer、Alexander Perjéssy、Pavol Zahradník、Margita Lácová、Zora Šusteková

  DOI：10.1007/bf00819522

  日期：1993.5

  The C=O stretching frequencies of substituted 2-methylchromones (3a-3j). 2-formylchromones (4a-4j), 3-formylchromones (5a-5j) and 3-acetyl-2-methylchromones (6a-6i) were measured in CCl4 and CHCl3 and correlated with sigma+ substituent constants. Using the results of the infrared spectral investigation and the theoretical calculations by the semiempirical AM1 method, the conformation and the transmission of electronic effects in compounds 4-6 were studied. For the 2-substituted chromone system the transmission factory gamma according to the definition of Charton was determined. The preparation of some new 2-methylchromones (3e-3j) and 3-(2,2-diformyl-chlorovinyl)-6-methylchromone (7) is also described.