methyl 2-(2-chloro-4-(trifluoromethyl)phenyl)-2-oxoacetate | 1443666-05-4

• 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 2-(2-chloro-4-(trifluoromethyl)phenyl)-2-oxoacetate
• 英文别名: Methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-oxoacetate；methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-oxoacetate
• CAS: 1443666-05-4
• 化学式: C₁₀H₆ClF₃O₃
• 分子量: 266.604
• InChiKey: BKGUJGNDZXIZDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl 2-(2-chloro-4-(trifluoromethyl)phenyl)-2-oxoacetate 在 甲醇 、 manganese(IV) oxide 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 sodium tetrahydroborate 、 potassium carbonate 、 caesium carbonate 作用下， 以 二氯甲烷 、 二甲基亚砜 、 异丙醇 为溶剂， 反应 4.25h， 生成 1-(2,4-dichlorobenzyl)-6-(trifluoromethyl)-1H-indazole-3-carbaldehyde
  参考文献：
  名称：

  Total Syntheses of AF-2785 and Gamendazole—Experimental Male Oral Contraceptives

  摘要：

  Both AF-2785 and gamendazole are experimental male oral contraceptives. The total syntheses of these two compounds are achieved in good yields. Supplemental materials are available for this article. Go to the publisher's online edition of Synthetic Communications (R) to view the free supplemental file.

  DOI：

  10.1080/00397911.2012.696306
• 作为产物：
  描述：

  2-Chloro-4-(trifluoromethyl)benzoyl cyanide 在 氯化亚砜 、 硫酸 、 水 作用下， 生成 methyl 2-(2-chloro-4-(trifluoromethyl)phenyl)-2-oxoacetate
  参考文献：
  名称：

  Total Syntheses of AF-2785 and Gamendazole—Experimental Male Oral Contraceptives

  摘要：

  Both AF-2785 and gamendazole are experimental male oral contraceptives. The total syntheses of these two compounds are achieved in good yields. Supplemental materials are available for this article. Go to the publisher's online edition of Synthetic Communications (R) to view the free supplemental file.

  DOI：

  10.1080/00397911.2012.696306

文献信息

• Total Syntheses of AF-2785 and Gamendazole—Experimental Male Oral Contraceptives
  作者：Arava Veerareddy、Gogireddy Surendrareddy、P. K. Dubey

  DOI：10.1080/00397911.2012.696306

  日期：2013.8.18

  Both AF-2785 and gamendazole are experimental male oral contraceptives. The total syntheses of these two compounds are achieved in good yields. Supplemental materials are available for this article. Go to the publisher's online edition of Synthetic Communications (R) to view the free supplemental file.