3,5-Bis(trifluoromethyl)-1-(pentafluorophenyl)pyrazole | 134947-26-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3,5-Bis(trifluoromethyl)-1-(pentafluorophenyl)pyrazole
• 英文别名: 1-(2,3,4,5,6-Pentafluorophenyl)-3,5-bis(trifluoromethyl)pyrazole
• CAS: 134947-26-5
• 化学式: C₁₁HF₁₁N₂
• 分子量: 370.125
• InChiKey: JMERPLXOJDNDBN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  24
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  3,5-Bis(trifluoromethyl)-4,5-dihydro-5-hydroxy-1-(pentafluorophenyl)pyrazole 在 乙酸酐 作用下， 以 溶剂黄146 为溶剂， 反应 16.0h， 以28%的产率得到3,5-Bis(trifluoromethyl)-1-(pentafluorophenyl)pyrazole
  参考文献：
  名称：

  Formation and dehydration of a series of 5-hydroxy-5-trifluoromethyl-4,5-dihydropyrazoles

  摘要：

  Reaction of five (3-oxo-4,4,4-trifluorobutanoyl)heterocycles with hydrazine hydrate under mild conditions gave the corresponding 3-heterocyclyl-5-hydroxy-5-trifluoromethyl-4,5-dihydropyrazoles. Thermal elimination of water from the 3-(thien-2-yl), 3-(pyridin-2-yl) and 3-(pyridin-4-yl) compounds readily gave the corresponding pyrazoles but acid catalysis was required to form 3-(benzothiazol-2-yl)-5-trifluoromethylpyrazole and 3-(1-methylbenzimidazol-2-yl)-5-trifluoromethylpyrazole. More forcing conditions were required for the analogous dehydration/aromatisations giving 3,5-bis(trifluoromethyl)-1-(4-nitrophenyl)pyrazole and 3,5-bis(trifluoromethyl)-1-pentafluorophenylpyrazole. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-1139(99)00011-1

文献信息

• 3,5-Bis(trifluoromethyl)pyrazole and some N-substituted derivatives
  作者：Preet P.K. Claire、Paul L. Coe、Christopher J. Jones、Jon A. McCleverty

  DOI：10.1016/s0022-1139(00)80298-5

  日期：1991.2

  The pyrazoles (CF3)2C3HN2R [R = H, COPh, C6F5, C6H4NO2-4 and C6H3(NO2)2-2,4] have been prepared in yields ranging from 27% (R = C6F5) to 78% [R = C6H3(NO2)2-2,4] by the reaction between 1,1,1,5,5,5-hexafluoropentane-2, 4-dione and the appropriately substituted hydrazine, NH2NHR.

  制备了吡唑（CF 3）2 C 3 HN 2 R [R = H，COPh，C 6 F 5，C 6 H 4 NO 2 -4和C 6 H 3（NO 2）2 -2,4]。通过1,1,1,5,5,5-之间的反应，收率从27％（R = C 6 F 5）到78％[R = C 6 H 3（NO 2）2 -2,4]六氟戊烷-2，4-二酮和适当取代的肼，NH 2 NHR。