Methyl 3-methylacetylsalicylate | 13339-03-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Methyl 3-methylacetylsalicylate
• 英文别名: 2-Acetoxy-3-methyl-benzoesaeure-methylester；Methylacetyl-o-cresolat；Methyl 2-acetyloxy-3-methylbenzoate
• CAS: 13339-03-2
• 化学式: C₁₁H₁₂O₄
• 分子量: 208.214
• InChiKey: PKFJCMLBNSCSBV-UHFFFAOYSA-N

物化性质

• 沸点：
  100-102 °C(Press: 0.25 Torr)
• 密度：
  1.148±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Methyl 3-methylacetylsalicylate 在 N-溴代丁二酰亚胺(NBS) 、 正丁基锂 、 过氧化氢苯甲酰 作用下， 以 四氢呋喃 、 四氯化碳 、 正己烷 、 苯 为溶剂， 反应 55.0h， 生成 methyl 2-methylbenzofuran-7-carboxylate
  参考文献：
  名称：

  Synthesis of fluorovinylsalicylic acids and their derivatives

  摘要：

  Palladium-catalyzed cross-coupling of iodosalicylic acid derivatives with polfluorovinyl zinc reagents provided the corresponding fluorovinyl-substituted salicylates. Methyl-5-(beta,beta)-difluorovinyl methyl salicylate was prepared by a Wittig reaction of the 5-formyl compound with the strongly nucleophilic ylide, [(Et(2)N)(3)P-CF2]. In one sequence, a fluorine-free benzofuran was obtained, instead of a difluorovinyl-salicylate.

  DOI：

  10.1016/0022-1139(95)03255-c
• 作为产物：
  描述：

  3-甲基水杨酸 在 硫酸 作用下， 反应 80.0h， 生成 Methyl 3-methylacetylsalicylate
  参考文献：
  名称：

  Synthesis of fluorovinylsalicylic acids and their derivatives

  摘要：

  Palladium-catalyzed cross-coupling of iodosalicylic acid derivatives with polfluorovinyl zinc reagents provided the corresponding fluorovinyl-substituted salicylates. Methyl-5-(beta,beta)-difluorovinyl methyl salicylate was prepared by a Wittig reaction of the 5-formyl compound with the strongly nucleophilic ylide, [(Et(2)N)(3)P-CF2]. In one sequence, a fluorine-free benzofuran was obtained, instead of a difluorovinyl-salicylate.

  DOI：

  10.1016/0022-1139(95)03255-c

文献信息

• [EN] LIGANDS OF ADENINE NUCLEOTIDE TRANSLOCASE (ANT) AND COMPOSITIONS AND METHODS RELATED THERETO<br/>[FR] LIGANDS D'ADENINE NUCLEOTIDE TRANSLOCASE (ANT) ET COMPOSITIONS ET METHODES ASSOCIEES
  申请人：MITOKOR INC

  公开号：WO2004058679A3

  公开（公告）日：2004-08-26
• Synthesis of fluorovinylsalicylic acids and their derivatives
  作者：Robert Filler、Shan Lin、Zhaoxu Zhang

  DOI：10.1016/0022-1139(95)03255-c

  日期：1995.9

  Palladium-catalyzed cross-coupling of iodosalicylic acid derivatives with polfluorovinyl zinc reagents provided the corresponding fluorovinyl-substituted salicylates. Methyl-5-(beta,beta)-difluorovinyl methyl salicylate was prepared by a Wittig reaction of the 5-formyl compound with the strongly nucleophilic ylide, [(Et(2)N)(3)P-CF2]. In one sequence, a fluorine-free benzofuran was obtained, instead of a difluorovinyl-salicylate.