5-Nitro-4-trifluoromethyl-pyridin-2-ol | 115551-85-4

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 5-Nitro-4-trifluoromethyl-pyridin-2-ol
• 英文别名: 5-nitro-4-(trifluoromethyl)-1H-pyridin-2-one
• CAS: 115551-85-4
• 化学式: C6H3F3N2O3
• 分子量: 208.09
• InChiKey: YJIBBNRJEMAXGL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  74.9
• 氢给体数：
  1
• 氢受体数：
  6

文献信息

• Chemical compounds
  申请人：IMPERIAL CHEMICAL INDUSTRIES PLC

  公开号：EP0259048A2

  公开（公告）日：1988-03-09

  A compound of formula (I) wherein R¹, R², R⁴ and R⁵ are independently selected from hydrogen, halogen, lower alkyl optionally substituted by halogen, lower alkoxy optionally substituted by halogen and lower alkenyl optionally substituted by halogen; R³ is halogen, amino, mono- or di(lower alkyl)-amino, lower alkyl substituted by halogen, lower alkoxy optionally substituted by halogen and lower alkenyl optionally substituted by halogen provided that R³ is not monochloro or monobromo-methyl; R⁶ is oxygen or sulphur; R⁷ and R¹⁰ are independently selected from hydrogen, halogen, lower alkyl optionally substituted by halogen, lower alkoxy optionally substituted by halogen, and lower thioalkoxy optionally substituted by halogen; and R⁸ is hydrogen, halogen, optionally substituted lower alkyl, optionally substituted lower alkoxy, optionally substituted lower thioalkoxy, cyano, nitro, optionally substituted oximino, optionally substituted lower alkenyl, optionally substituted aryloxy, optionally substituted amino or S(O)nR¹¹ wherein n is 0, 1 or 2 and R¹¹ is optionally substituted lower alkyl; R⁹ is hydrogen, or lower alkyl optionally substituted by halogen, lower alkenyl optionally substituted by halogen or C0₂R¹² wherein R¹² is lower alkyl optionally substituted by halogen; provided that R¹, R², R³, R⁴ and R⁵ are not all hydrogen: and further provided that when R³ is trifluoromethyl and R¹ and R⁵ are halogen, R² and R⁴ are not both hydrogen, or R⁷, R⁸, R⁹ and R¹⁰ do not comprise from one to four halogen or trihalomethyl substitutents.

  一种式(I)化合物 其中 R¹、R²、R⁴ 和 R⁵ 独立选自氢、卤素、任选被卤素取代的低级烷基、任选被卤素取代的低级烷氧基和任选被卤素取代的低级烯基； R³ 是卤素、氨基、一或二（低级烷基）-氨基、被卤素取代的低级烷基、任选被卤素取代的低级烷氧基和任选被卤素取代的低级烯基，条件是 R³ 不是一氯或一溴甲基； R⁶ 是氧或硫； R⁷ 和 R¹⁰ 独立选自氢、卤素、任选被卤素取代的低级烷基、任选被卤素取代的低级烷氧基和任选被卤素取代的低级硫代烷氧基；以及 R⁸ 是氢、卤素、任选被取代的低级烷基、任选被取代的低级烷氧基、任选被取代的低级硫代烷氧基、氰基、硝基、任选被取代的氧亚氨基、任选被取代的低级烯基、任选被取代的芳氧基、任选被取代的氨基或 S(O)nR¹ 其中 n 是 0、1 或 2，R¹¹ 是任选被取代的低级烷基； R𠞙 是氢、或任选被卤素取代的低级烷基、任选被卤素取代的低级烯基或 C0₂R¹²，其中 R¹² 是任选被卤素取代的低级烷基；但 R¹、R²、R³、R⁴ 和 R⁵ 并非都是氢：以及当 R³ 为三氟甲基且 R¹ 和 R⁵ 为卤素时，R² 和 R⁴ 不同时为氢，或 R⁷、R⁸、R⁹ 和 R¹⁰ 不包含 1 至 4 个卤素或三卤甲基取代基。
• US4866078A
  申请人：——

  公开号：US4866078A

  公开（公告）日：1989-09-12
• US5039807A
  申请人：——

  公开号：US5039807A

  公开（公告）日：1991-08-13