2-(2-chlorofuran-3-yl)-2-isopropyl-3-methylbutanenitrile | 1274905-03-1

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 英文名称: 2-(2-chlorofuran-3-yl)-2-isopropyl-3-methylbutanenitrile
• 英文别名: 2-(2-Chlorofuran-3-yl)-3-methyl-2-propan-2-ylbutanenitrile；2-(2-chlorofuran-3-yl)-3-methyl-2-propan-2-ylbutanenitrile
• CAS: 1274905-03-1
• 化学式: C₁₂H₁₆ClNO
• 分子量: 225.718
• InChiKey: GUEXOXQJABYMCF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  36.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  邻溴三氟甲苯 、 2-(2-chlorofuran-3-yl)-2-isopropyl-3-methylbutanenitrile 在 palladium diacetate 、 potassium carbonate 、 三甲基丙酮酸 、 P(Cyp)3*HBF4 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 2-(2-(trifluoromethyl)phenyl)-5,6-dihydro-4-isopropyl-5-methyl-4H-cyclopenta[b]furan-4-carbonitrile 、 2-(2-(trifluoromethyl)phenyl)-5,6-dihydro-4-isopropyl-5-methyl-4H-cyclopenta[b]furan-4-carbonitrile
  参考文献：
  名称：

  Synthesis of Polycyclic Molecules by Double C(sp²)−H/C(sp³)−H Arylations with a Single Palladium Catalyst

  摘要：

  Polycyclic molecules were obtained in good yields by double C(sp(2))-H/C(sp(3))-H arylations mediated by a single palladium/phosphine catalyst. Both double intermoleculadintramolecular and intramoleculadintramolecular C-C couplings were performed successfully, which indicates that this concept has a broad applicability for the rapid construction of molecular complexity.

  DOI：

  10.1021/ol200329e
• 作为产物：
  描述：

  3-糠酸 在 四氯化碳 、 lithium aluminium tetrahydride 、 三丁基膦 、 四丁基氟化铵 、 lithium hexamethyldisilazane 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 乙醚 、 乙腈 为溶剂， 生成 2-(2-chlorofuran-3-yl)-2-isopropyl-3-methylbutanenitrile
  参考文献：
  名称：

  Synthesis of Polycyclic Molecules by Double C(sp²)−H/C(sp³)−H Arylations with a Single Palladium Catalyst

  摘要：

  Polycyclic molecules were obtained in good yields by double C(sp(2))-H/C(sp(3))-H arylations mediated by a single palladium/phosphine catalyst. Both double intermoleculadintramolecular and intramoleculadintramolecular C-C couplings were performed successfully, which indicates that this concept has a broad applicability for the rapid construction of molecular complexity.

  DOI：

  10.1021/ol200329e

文献信息

• Synthesis of Polycyclic Molecules by Double C(sp²)−H/C(sp³)−H Arylations with a Single Palladium Catalyst
  作者：Cathleen Pierre、Olivier Baudoin

  DOI：10.1021/ol200329e

  日期：2011.4.1

  Polycyclic molecules were obtained in good yields by double C(sp(2))-H/C(sp(3))-H arylations mediated by a single palladium/phosphine catalyst. Both double intermoleculadintramolecular and intramoleculadintramolecular C-C couplings were performed successfully, which indicates that this concept has a broad applicability for the rapid construction of molecular complexity.