3-(2-氟苯基)-5-羟基-1-甲基咪唑烷-2,4-二酮 | 125273-16-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 中文名称: 3-(2-氟苯基)-5-羟基-1-甲基咪唑烷-2,4-二酮
• 英文名称: 3-(2-Fluorophenyl)-5-hydroxy-1-methylimidazolidine-2,4-dione
• CAS: 125273-16-7
• 化学式: C₁₀H₉FN₂O₃
• 分子量: 224.191
• InChiKey: OTVYQVKPFJNVOH-UHFFFAOYSA-N

物化性质

• 沸点：
  339.8±52.0 °C(Predicted)
• 密度：
  1.502±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  60.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  甲基磺酰氯 、 3-(2-氟苯基)-5-羟基-1-甲基咪唑烷-2,4-二酮 、 邻氯苯硫酚 生成 5-(2-Chlorophenyl)thio-3-(2-fluoro)phenyl-2,4-dioxo-1-methylimidazolidine
  参考文献：
  名称：

  WEE, SIOK H. H.;PRISBYLLA, MICHAEL P.

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氟苯胺 以 氯仿 、 甲苯 为溶剂， 反应 4.0h， 生成 3-(2-氟苯基)-5-羟基-1-甲基咪唑烷-2,4-二酮
  参考文献：
  名称：

  Assignment of isomeric hydroxyhydantoins: Linked-scan, tandem and high-resolution studies

  摘要：

  AbstractThe mass spectral fragmentation of hydroxyhydantoins was studied by a combination of high‐resolution, linked‐scan and collisionally activated decomposition (CAD) experiments. This endeavor resulted in the structural assignment of four pairs of synthetic hydroxyhydantoin isomers. A key feature in differentiating l‐methyl‐3‐ aryl‐5‐hydroxy‐2,4‐imidazolidinediones from 1‐aryl‐3‐methyl‐5‐hydroxy‐2,4‐imidazolidinediones is that under electron ionizarion (EI) conditions only the 1‐methyl‐3‐aryl‐5‐hydroxy‐2,4‐imidazolidinediones yield the [MeNHCHO]+˙ ion. The analogous [ArNHCHO]+˙ ion (where Ar is the aryl group) was present in the EI spectra of both isomers and its origins are explained by the linked‐scan and CAD experiments performed.

  DOI：

  10.1002/oms.1210260302

文献信息

• WEE, SIOK H. H.;PRISBYLLA, MICHAEL P.
  作者：WEE, SIOK H. H.、PRISBYLLA, MICHAEL P.

  DOI：——

  日期：——
• US4871391A
  申请人：——

  公开号：US4871391A

  公开（公告）日：1989-10-03
• Assignment of isomeric hydroxyhydantoins: Linked-scan, tandem and high-resolution studies
  作者：Bruce Onisko、Lydia Chang、Sydell Lewis

  DOI：10.1002/oms.1210260302

  日期：1991.3

  AbstractThe mass spectral fragmentation of hydroxyhydantoins was studied by a combination of high‐resolution, linked‐scan and collisionally activated decomposition (CAD) experiments. This endeavor resulted in the structural assignment of four pairs of synthetic hydroxyhydantoin isomers. A key feature in differentiating l‐methyl‐3‐ aryl‐5‐hydroxy‐2,4‐imidazolidinediones from 1‐aryl‐3‐methyl‐5‐hydroxy‐2,4‐imidazolidinediones is that under electron ionizarion (EI) conditions only the 1‐methyl‐3‐aryl‐5‐hydroxy‐2,4‐imidazolidinediones yield the [MeNHCHO]+˙ ion. The analogous [ArNHCHO]+˙ ion (where Ar is the aryl group) was present in the EI spectra of both isomers and its origins are explained by the linked‐scan and CAD experiments performed.