2-chloro-6-fluorothiobenzimidic acid methyl ester hydrogen bromide | 503309-13-5

• 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: 2-chloro-6-fluorothiobenzimidic acid methyl ester hydrogen bromide
• 英文别名: methyl 2-chloro-6-fluorothiobenzimidate hydrobromide
• CAS: 503309-13-5
• 化学式: BrH*C₈H₇ClFNS
• 分子量: 284.58
• InChiKey: OHSMPMDXJWZMFV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.75
• 重原子数：
  13.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  23.85
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  2-chloro-6-fluorothiobenzimidic acid methyl ester hydrogen bromide 、 3-氯噻吩-2-甲酰氯 在 吡啶 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 16.0h， 以9.36 g的产率得到3-chlorothiophene-2-carboxylic acid (2-chloro-6-fluorophenyl)methylsulfanylmethyleneamide
  参考文献：
  名称：

  Structure−Activity Relationship Development of Dihaloaryl Triazole Compounds as Insecticides and Acaricides. 1. Phenyl Thiophen-2-yl Triazoles

  摘要：

  An extended lipophilic system that incorporated some key elements of first-gene ration 2,6-dihaloaryl actives, such as 1, demonstrated desirable efficacy against chewing insects as well as sap-feeding insects. These four-ring systems, based on 2, were accessed primarily via Suzuki couplings of halothiophene derivatives with appropriately substituted boronic acids. In particular, phenylthiophene systems that incorporated haloxyether groups, such as those in 3, 4, and 5, had the broadest spectrum of activity across chewing and sap-feeding insect pests. Expansion of this structu re- activity relationship to include compounds with differing substitution patterns on the thiophene-C-ring and aryl-D-rings was undertaken. The synthesis and insecticidal activity of 3-aryl-5-(thiophen-2-yl)-l -methyl1 H-[1,2,4]triazoles will be described.

  DOI：

  10.1021/jf071498s
• 作为产物：
  描述：

  溴甲烷 、 2-chloro-6-fluorobenzenecarbothioamide 以 1,4-二氧六环 为溶剂， 以98%的产率得到2-chloro-6-fluorothiobenzimidic acid methyl ester hydrogen bromide
  参考文献：
  名称：

  Development of Manufacturing Processes for a New Family of 2,6-Dihaloaryl 1,2,4-Triazole Insecticides

  摘要：

  Details are presented on the process development work for the new 2,6-dihaloaryl-1,2,4-triazole insecticide 1, and the development of a one-pot process toward a potential commercial manufacturing process.

  DOI：

  10.1021/op9001577