2-(2-(2,6-dichloro-4-(3,3-dichloroallyloxy)phenoxy)ethoxy)-6-(trifluoromethyl)benzo[d]oxazole

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 英文名称: 2-(2-(2,6-dichloro-4-(3,3-dichloroallyloxy)phenoxy)ethoxy)-6-(trifluoromethyl)benzo[d]oxazole
• 英文别名: 2-[2-[2,6-Dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-6-(trifluoromethyl)-1,3-benzoxazole；2-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-6-(trifluoromethyl)-1,3-benzoxazole
• 化学式: C₁₉H₁₂Cl₄F₃NO₄
• 分子量: 517.116
• InChiKey: AGBKIKCDUPXQGU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.6
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  53.7
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-羟基-4-三氟甲基苯胺 在 氯化亚砜 、 sodium hydride 、 potassium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 水 为溶剂， 反应 13.25h， 生成 2-(2-(2,6-dichloro-4-(3,3-dichloroallyloxy)phenoxy)ethoxy)-6-(trifluoromethyl)benzo[d]oxazole
  参考文献：
  名称：

  Synthesis and insecticidal activity of novel dihalopropene derivatives containing benzoxazole moiety: A structure–activity relationship study

  摘要：

  Ten dichloropropene derivatives containing benzoxazole moiety were synthesized and bioassayed in order to determine their in vivo insecticidal activity. The structures of obtained compounds were identified by H-1 NMR, MS and elemental analyses. The bioassay results indicated that compound 2-(3-(2,6-dichloro-4-(3,3-dichloroallyloxy)phenoxy)propoxy)-5-(trifluoromethyl)benzo[d]oxazole (5i, R-1 is trifluoromethyl, R-2 is H and n is 3) had the optimal structure with best insecticidal activity against Spodoptera exigua (100%) at 1 mg/L concentration, highlighting the importance of trifluoromethyl group. The structure-activity relationship of the synthesized compounds was discussed as well. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2013.09.003

文献信息

• Synthesis and insecticidal activity of novel dihalopropene derivatives containing benzoxazole moiety: A structure–activity relationship study
  作者：Aiying Guan、Yukun Qin、Junfeng Wang、Bin Li

  DOI：10.1016/j.jfluchem.2013.09.003

  日期：2013.12

  Ten dichloropropene derivatives containing benzoxazole moiety were synthesized and bioassayed in order to determine their in vivo insecticidal activity. The structures of obtained compounds were identified by H-1 NMR, MS and elemental analyses. The bioassay results indicated that compound 2-(3-(2,6-dichloro-4-(3,3-dichloroallyloxy)phenoxy)propoxy)-5-(trifluoromethyl)benzo[d]oxazole (5i, R-1 is trifluoromethyl, R-2 is H and n is 3) had the optimal structure with best insecticidal activity against Spodoptera exigua (100%) at 1 mg/L concentration, highlighting the importance of trifluoromethyl group. The structure-activity relationship of the synthesized compounds was discussed as well. (C) 2013 Elsevier B.V. All rights reserved.