1-(3,4-Difluoro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)thiourea | 371914-77-1

• 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: 1-(3,4-Difluoro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)thiourea
• CAS: 371914-77-1
• 化学式: C₁₃H₁₀F₂N₂O₂S
• 分子量: 296.297
• InChiKey: LPFXSWYMZPOLBZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  96.6
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(3,4-Difluoro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)thiourea 在 mercury(II) oxide 作用下， 以 甲醇 、 丙酮 为溶剂， 反应 0.17h， 以81%的产率得到4-[(6,7-Difluoro-1,3-benzoxazol-2-yl)amino]phenol
  参考文献：
  名称：

  Qian; Li; Li, Journal of Chemical Research - Part S, 2001, # 4, p. 138 - 139

  摘要：

  DOI：
• 作为产物：
  描述：

  对氨基苯酚 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 8.0h， 生成 1-(3,4-Difluoro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)thiourea
  参考文献：
  名称：

  Syntheses, structures and bioactivities of fluorine-containing phenylimino-thia(oxa)zolidine derivatives as agricultural bioregulators

  摘要：

  From insight into the structure of trehazolin as trehalase inhibitor, six series of fluorine-containing phenylimino-thiazolidines (oxazolidines) derivatives were designed and prepared through a convenient synthesis of fluoroaryl isothiocyanate and a one-pot facile synthesis in high yield of fluorophenyl aminobenzoxazoles by cyclodesulfurization. The structures of the target compounds were confirmed with using IR, NMR, MS and elemental analysis. Their X-ray crystal analysis suggested that there were novel intermolecular (sp(2)CF(...)H(3)C-) and intramolecular (sp(2)CF(...)HN) hydrogen bonds between the fluorine atom on benzene ring and hydrogen atom of methyl group or amino group on five-membered heterocycle. Their fungicidal activities against Rhizoctonia solani and Pyricuraria oryzae at 100 ppm were determined. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2004.09.002

文献信息

• Qian; Li; Li, Journal of Chemical Research - Part S, 2001, # 4, p. 138 - 139
  作者：Qian、Li、Li

  DOI：——

  日期：——
• Syntheses, structures and bioactivities of fluorine-containing phenylimino-thia(oxa)zolidine derivatives as agricultural bioregulators
  作者：Xuhong Qian、Xiaoyong Xu、Zhibin Li、Zhong Li、Gonghua Song

  DOI：10.1016/j.jfluchem.2004.09.002

  日期：2004.11

  From insight into the structure of trehazolin as trehalase inhibitor, six series of fluorine-containing phenylimino-thiazolidines (oxazolidines) derivatives were designed and prepared through a convenient synthesis of fluoroaryl isothiocyanate and a one-pot facile synthesis in high yield of fluorophenyl aminobenzoxazoles by cyclodesulfurization. The structures of the target compounds were confirmed with using IR, NMR, MS and elemental analysis. Their X-ray crystal analysis suggested that there were novel intermolecular (sp(2)CF(...)H(3)C-) and intramolecular (sp(2)CF(...)HN) hydrogen bonds between the fluorine atom on benzene ring and hydrogen atom of methyl group or amino group on five-membered heterocycle. Their fungicidal activities against Rhizoctonia solani and Pyricuraria oryzae at 100 ppm were determined. (C) 2004 Elsevier B.V. All rights reserved.