3-butylbenzo[b]thiophene-2-carbonitrile | 1028904-25-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 3-butylbenzo[b]thiophene-2-carbonitrile
• 英文别名: 3-Butyl-1-benzothiophene-2-carbonitrile；3-butyl-1-benzothiophene-2-carbonitrile
• CAS: 1028904-25-7
• 化学式: C₁₃H₁₃NS
• 分子量: 215.319
• InChiKey: KHNKAPZSXSCCBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  52
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1-(2-mercaptophenyl)pentan-1-one 、 溴乙腈 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 1.25h， 以95%的产率得到3-butylbenzo[b]thiophene-2-carbonitrile
  参考文献：
  名称：

  One-Pot Synthesis of 2,3-Disubstituted Benzo[b]thiophene Derivatives from 2-Mercaptophenyl Ketones

  摘要：

  2-Mercaptopheryl ketones have been found to react with activated alkyl bromides (BrCH(2)EWG's), such as bromoacetates, bromoacetonitrile, and bromomethyl phenyl ketone, in the presence of two molar amounts of sodium hydride in THF at 0 degrees C to afford 2,3-disubstituted benzo[b]thiophenes in generally good to excellent yields.

  DOI：

  10.3987/com-07-11262

文献信息

• One-Pot Synthesis of 2,3-Disubstituted Benzo[b]thiophene Derivatives from 2-Mercaptophenyl Ketones
  作者：Kazuhiro Kobayashi、Daizo Nakamura、Shuhei Fukamachi、Hisatoshi Konishi

  DOI：10.3987/com-07-11262

  日期：——

  2-Mercaptopheryl ketones have been found to react with activated alkyl bromides (BrCH(2)EWG's), such as bromoacetates, bromoacetonitrile, and bromomethyl phenyl ketone, in the presence of two molar amounts of sodium hydride in THF at 0 degrees C to afford 2,3-disubstituted benzo[b]thiophenes in generally good to excellent yields.