3-(4-trifluoromethylbenzoyl)-2-cyanobutyronitrile | 312307-15-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(4-trifluoromethylbenzoyl)-2-cyanobutyronitrile
• 英文别名: 2-[1-Oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanedinitrile
• CAS: 312307-15-6
• 化学式: C₁₃H₉F₃N₂O
• 分子量: 266.222
• InChiKey: CGBDKQCVSVFCNP-UHFFFAOYSA-N

物化性质

• 沸点：
  414.5±45.0 °C(Predicted)
• 密度：
  1.279±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  64.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-(4-trifluoromethylbenzoyl)-2-cyanobutyronitrile 在 三氟乙酸 作用下， 反应 1.0h， 以47%的产率得到2-amino-4-methyl-5-(4-trifluoromethylphenyl)furan-3-carbonitrile
  参考文献：
  名称：

  Acid-mediated Cyclization of 3-Benzoyl-2-cyanobutyronitrile to 2-Amino-4-methyl-5-phenylfuran-3-carbonitrile

  摘要：

  Cyclization of 3-benzoyl-2-cyanobutyronitrile to 2-amino-4-methyl-5-phenylfuran-3-carbonitrile was effected under acidic conditions, rather than the basic conditions previously reported. Since treatment with trifluoroacetic acid (TFA) at room temperature is very mild, 2-amino-4-methyl-5-phenylfuran-3-carbonitriles containing various functional groups can be accessed via this route.

  DOI：

  10.3987/com-03-s(p)13
• 作为产物：
  描述：

  4-三氟甲基苯丙酮 在 溴 、 sodium hydride 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 生成 3-(4-trifluoromethylbenzoyl)-2-cyanobutyronitrile
  参考文献：
  名称：

  Acid-mediated Cyclization of 3-Benzoyl-2-cyanobutyronitrile to 2-Amino-4-methyl-5-phenylfuran-3-carbonitrile

  摘要：

  Cyclization of 3-benzoyl-2-cyanobutyronitrile to 2-amino-4-methyl-5-phenylfuran-3-carbonitrile was effected under acidic conditions, rather than the basic conditions previously reported. Since treatment with trifluoroacetic acid (TFA) at room temperature is very mild, 2-amino-4-methyl-5-phenylfuran-3-carbonitriles containing various functional groups can be accessed via this route.

  DOI：

  10.3987/com-03-s(p)13

文献信息

• Acid-mediated Cyclization of 3-Benzoyl-2-cyanobutyronitrile to 2-Amino-4-methyl-5-phenylfuran-3-carbonitrile
  作者：Susumu Watanuki、Shuichi Sakamoto、Hironori Harada、Kazumi Kikuchi、Takahiro Kuramochi、Ken-ichi Kawaguchi、Toshio Okazaki、Shin-ichi Tsukamoto

  DOI：10.3987/com-03-s(p)13

  日期：——

  Cyclization of 3-benzoyl-2-cyanobutyronitrile to 2-amino-4-methyl-5-phenylfuran-3-carbonitrile was effected under acidic conditions, rather than the basic conditions previously reported. Since treatment with trifluoroacetic acid (TFA) at room temperature is very mild, 2-amino-4-methyl-5-phenylfuran-3-carbonitriles containing various functional groups can be accessed via this route.