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4-(4′-bromophenyl)-2-(4″-pentafluorosulfanylphenyl)-1,3-thiazole | 1597438-19-1

中文名称
——
中文别名
——
英文名称
4-(4′-bromophenyl)-2-(4″-pentafluorosulfanylphenyl)-1,3-thiazole
英文别名
[4-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]phenyl]-pentafluoro-lambda6-sulfane;[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-pentafluoro-λ6-sulfane
4-(4′-bromophenyl)-2-(4″-pentafluorosulfanylphenyl)-1,3-thiazole化学式
CAS
1597438-19-1
化学式
C15H9BrF5NS2
mdl
——
分子量
442.271
InChiKey
SSHQQPSIZLZPJH-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    8.2
  • 重原子数:
    24
  • 可旋转键数:
    2
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.0
  • 拓扑面积:
    42.1
  • 氢给体数:
    0
  • 氢受体数:
    7

反应信息

  • 作为产物:
    描述:
    4-pentafluorosulfanylbenzothioamide2,4'-二溴苯乙酮乙醇 为溶剂, 反应 2.0h, 以99%的产率得到4-(4′-bromophenyl)-2-(4″-pentafluorosulfanylphenyl)-1,3-thiazole
    参考文献:
    名称:
    2,4-Diaryl-1,3-Chalcogen Azoles Bearing Pentafluorosulfanyl SF5Groups: A Synthetic and Structural Study
    摘要:
    A series of new 2,4-diaryl-1,3-chalcogen azoles having pentafluorosulfanyl SF5 functional groups has been prepared by means of the two-component cyclization of the selenoamide or thioamide with alpha-bromoketones. The selenoamides or thioamides were obtained from the reaction of Woollins' reagent or Lawesson's reagent with 4-pentafluorosulfanylbenzonitrile, followed by hydrolysis with water. All new compounds were characterised by H-1, C-13, Se-77, F-19 NMR spectroscopy and accurate mass measurement. X-ray crystal structure analysis of the selenoamide, thioamide and 2,4-diarylpentafluorosulfanyl-1,3-chalcogen azoles reveal that the selenoamide and thioamide have very similar structural features along with similar intermolecular interactions such as the pi-pi stacking and the weak N-H center dot center dot center dot E (E = S or Se) hydrogen bonding. The 2,4-diarylpentafluorosulfanyl-1,3-chalcogen azoles show the newly formed five-membered N(1)-C(2)-E(3)-C(4)-C(5) ring is either perfectly planar (and coplanar with two peripheral aryl ring planes) or near-planar. The pi-pi intermolecular interactions and the weak C-H center dot center dot center dot pi and C-H center dot center dot center dot X (X = Br, F, O) hydrogen bonding are discussed in the cases of 2,4-diarylpentafluorosulfanyl-1,3-chalcogen azoles.
    DOI:
    10.1021/jo500316v
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文献信息

  • 2,4-Diaryl-1,3-Chalcogen Azoles Bearing Pentafluorosulfanyl SF<sub>5</sub>Groups: A Synthetic and Structural Study
    作者:Guoxiong Hua、Junyi Du、Alexandra M. Z. Slawin、J. Derek Woollins
    DOI:10.1021/jo500316v
    日期:2014.5.2
    A series of new 2,4-diaryl-1,3-chalcogen azoles having pentafluorosulfanyl SF5 functional groups has been prepared by means of the two-component cyclization of the selenoamide or thioamide with alpha-bromoketones. The selenoamides or thioamides were obtained from the reaction of Woollins' reagent or Lawesson's reagent with 4-pentafluorosulfanylbenzonitrile, followed by hydrolysis with water. All new compounds were characterised by H-1, C-13, Se-77, F-19 NMR spectroscopy and accurate mass measurement. X-ray crystal structure analysis of the selenoamide, thioamide and 2,4-diarylpentafluorosulfanyl-1,3-chalcogen azoles reveal that the selenoamide and thioamide have very similar structural features along with similar intermolecular interactions such as the pi-pi stacking and the weak N-H center dot center dot center dot E (E = S or Se) hydrogen bonding. The 2,4-diarylpentafluorosulfanyl-1,3-chalcogen azoles show the newly formed five-membered N(1)-C(2)-E(3)-C(4)-C(5) ring is either perfectly planar (and coplanar with two peripheral aryl ring planes) or near-planar. The pi-pi intermolecular interactions and the weak C-H center dot center dot center dot pi and C-H center dot center dot center dot X (X = Br, F, O) hydrogen bonding are discussed in the cases of 2,4-diarylpentafluorosulfanyl-1,3-chalcogen azoles.
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