4-(氟羰基)苯甲酸 | 127410-75-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(氟羰基)苯甲酸
• 英文名称: 4-Fluorocarbonyl-benzoic acid
• 英文别名: Benzoic acid, 4-(fluorocarbonyl)-；4-carbonofluoridoylbenzoic acid
• CAS: 127410-75-7
• 化学式: C₈H₅FO₃
• 分子量: 168.124
• InChiKey: MQPOZFUWRMPYIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(氟羰基)苯甲酸 在 sulfur tetrafluoride 作用下， 生成 对苯二甲酰二氟化物
  参考文献：
  名称：

  The relationship between19F substituent chemical shifts and electron densities:meta- andpara-substituted benzoyl fluorides

  摘要：

  AbstractThe 19F substituent chemical shifts (SCS) of meta‐ and para‐benzoyl fluorides are found to correlate well with substituent parameters using the dual substituent parameter (DSP) equation, indicating that they reflect electronic perturbations induced by the substituent. The direction of the SCS values is such that donating substituents cause upfield shifts whilst acceptors cause downfield shifts. STO‐3G calculations indicate that substituents induce only very small changes in π‐electron density about the fluorine atom, but that these changes correlate reasonably well with the observed SCS values. For the para series, the slope of the relationship between δq and 19F SCS is 5000 ppm/electron, indicating the great sensitivity of the flourine atom to small changes in electron density.

  DOI：

  10.1002/mrc.1270140308
• 作为产物：
  描述：

  对醛基苯甲酸 在 caesium fluoroxysulphate 作用下， 以 乙腈 为溶剂， 反应 2.0h， 生成 4-(氟羰基)苯甲酸
  参考文献：
  名称：

  Mild conversion of primary alcohols and aldehydes to acid fluorides with caesium fluoroxysulphate

  摘要：

  DOI：

  10.1016/s0040-4039(01)93864-x

文献信息

• COMPOUNDS WITH TWO FUSED BICYCLIC HETEROARYL MOIETIES AS MODULATORS OF LEUKOTRIENE A4 HYDROLASE
  申请人：Janssen Pharmaceutica, N.V.

  公开号：EP2430019B1

  公开（公告）日：2013-09-18
• The relationship between19F substituent chemical shifts and electron densities:meta- andpara-substituted benzoyl fluorides
  作者：Robert T. C. Brownlee、David J. Craik

  DOI：10.1002/mrc.1270140308

  日期：1980.9

  AbstractThe 19F substituent chemical shifts (SCS) of meta‐ and para‐benzoyl fluorides are found to correlate well with substituent parameters using the dual substituent parameter (DSP) equation, indicating that they reflect electronic perturbations induced by the substituent. The direction of the SCS values is such that donating substituents cause upfield shifts whilst acceptors cause downfield shifts. STO‐3G calculations indicate that substituents induce only very small changes in π‐electron density about the fluorine atom, but that these changes correlate reasonably well with the observed SCS values. For the para series, the slope of the relationship between δq and 19F SCS is 5000 ppm/electron, indicating the great sensitivity of the flourine atom to small changes in electron density.
• Mild conversion of primary alcohols and aldehydes to acid fluorides with caesium fluoroxysulphate
  作者：Stojan Stavber、Zdenka Planinšek、Marko Zupan

  DOI：10.1016/s0040-4039(01)93864-x

  日期：1989.1