4'-(mercaptomethyl)biphenyl-4-carbonitrile | 960494-11-5

• 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: 4'-(mercaptomethyl)biphenyl-4-carbonitrile
• 英文别名: 4-[4-(Sulfanylmethyl)phenyl]benzonitrile；4-[4-(sulfanylmethyl)phenyl]benzonitrile
• CAS: 960494-11-5
• 化学式: C₁₄H₁₁NS
• 分子量: 225.314
• InChiKey: OPXDPCUYWBWNTO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  24.8
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  S-(4'-cyanobiphenyl-4-yl)methyl ethanethioate 在 二甲胺 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以71%的产率得到4'-(mercaptomethyl)biphenyl-4-carbonitrile
  参考文献：
  名称：

  Direct Probing Molecular Twist and Tilt in Aromatic Self-Assembled Monolayers

  摘要：

  Using a nitrile tailgroup as a spectroscopic marker, both twist and tilt of the aromatic backbones in several typical aromatic SAMs on Au(111) have been directly determined in a single experiment. Whereas the exact value of the twist angle depends on the molecular architecture, it was found to be quite noticeable in all SAMs (40-50 degrees) and close to the respective value for aromatic bulk systems (32 degrees).

  DOI：

  10.1021/ja0751882

文献信息

• Direct Probing Molecular Twist and Tilt in Aromatic Self-Assembled Monolayers
  作者：Nirmalya Ballav、Björn Schüpbach、Ole Dethloff、Peter Feulner、Andreas Terfort、Michael Zharnikov

  DOI：10.1021/ja0751882

  日期：2007.12.1

  Using a nitrile tailgroup as a spectroscopic marker, both twist and tilt of the aromatic backbones in several typical aromatic SAMs on Au(111) have been directly determined in a single experiment. Whereas the exact value of the twist angle depends on the molecular architecture, it was found to be quite noticeable in all SAMs (40-50 degrees) and close to the respective value for aromatic bulk systems (32 degrees).