6-氟-7-甲基-2-(2-甲基-2-丙基)-1,3-苯并恶唑 | 811810-59-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 中文名称: 6-氟-7-甲基-2-(2-甲基-2-丙基)-1,3-苯并恶唑
• 英文名称: 2-tert-butyl-6-fluoro-7-methylbenzoxazole
• 英文别名: 2-(tert-Butyl)-6-fluoro-7-methylbenzo[d]oxazole；2-tert-butyl-6-fluoro-7-methyl-1,3-benzoxazole
• CAS: 811810-59-0
• 化学式: C₁₂H₁₄FNO
• 分子量: 207.248
• InChiKey: QFOCTPFAOAWHHG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  26
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3,4-二氟苯胺 在 正丁基锂 、 三乙胺 作用下， 以 四氢呋喃 、 环己烷 、 甲苯 为溶剂， 反应 4.0h， 生成 6-氟-7-甲基-2-(2-甲基-2-丙基)-1,3-苯并恶唑
  参考文献：
  名称：

  Ortho Lithiation of N-Pivaloylfluoroanilines as a Useful Tool for Either Selective Methylation or Benzoxazole Synthesis

  摘要：

  Lithiation of N-pivaloyl-3,4-difluoroaniline (1a) with a slight excess of 2 mole equiv of n-butyllithium followed by methylation was studied. The reaction was found to be useful for either the selective methylation of 3,4-difluoroaniline or the synthesis of benzoxazole derivatives, depending on the reaction temperature. In the reaction of N-pivaloyl-3-chloro-4-fluoroaniline (1b) and N-pivaloyl-3-fluoroaniline (1c), the reaction proceeded rather sluggishly but benzoxazole formation predominated.

  DOI：

  10.1021/op0498969

文献信息

• Ortho Lithiation of <i>N</i>-Pivaloylfluoroanilines as a Useful Tool for Either Selective Methylation or Benzoxazole Synthesis
  作者：Yasuo Yoshida、Yusuke Hamada、Kazuto Umezu、Fumiya Tabuchi

  DOI：10.1021/op0498969

  日期：2004.11.1

  Lithiation of N-pivaloyl-3,4-difluoroaniline (1a) with a slight excess of 2 mole equiv of n-butyllithium followed by methylation was studied. The reaction was found to be useful for either the selective methylation of 3,4-difluoroaniline or the synthesis of benzoxazole derivatives, depending on the reaction temperature. In the reaction of N-pivaloyl-3-chloro-4-fluoroaniline (1b) and N-pivaloyl-3-fluoroaniline (1c), the reaction proceeded rather sluggishly but benzoxazole formation predominated.