1,1,1-trifluoro-2,2-bis-trifluoromethyl-hexane | 36553-70-5

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氟化物
• 英文名称: 1,1,1-trifluoro-2,2-bis-trifluoromethyl-hexane
• 英文别名: 1-(Perfluoro-t-butyl)butane；1,1,1-trifluoro-2,2-bis(trifluoromethyl)hexane
• CAS: 36553-70-5
• 化学式: C₈H₉F₉
• 分子量: 276.145
• InChiKey: GAEIEMRXPMGXLB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  正溴丁烷 、 全氟异丁烯 在 cesium fluoride 作用下， 以 二乙二醇二甲醚 为溶剂， 生成 1,1,1-trifluoro-2,2-bis-trifluoromethyl-hexane
  参考文献：
  名称：

  Reaction of perfluoro-tert-butyl carbanion with olefins, containing an activated double bond, and with three-membered heterocycles and various halo derivatives

  摘要：

  DOI：

  10.1007/bf00857794

文献信息

• Perfluoro-t-butyl-containing steroids for use in fluorine-19 NMR and/or
  申请人：The Johns Hopkins University

  公开号：US05397563A1

  公开（公告）日：1995-03-14

  Accordingly, the present invention is directed to biological compounds derivatized so as to contain at least one perfluoro-t-butyl moiety for use in fluorine-19 NMR and/or MRI studies. The perfluoro-t-butyl (PFTB) moiety, ##STR1## is an excellent reporter group for fluorine-19 NMR/MRI. It is a source of nine magnetically equivalent fluorine nuclei which generate a single intense resonance for easy detection in spectroscopy or imaging. This signal is a sharp singlet, not split by neighboring nuclei or spread over a wide frequency range and eliminates any chance of ghost images which might arise from multiple resonances. These spectral properties ensure a maximum signal-to-noise ratio (S/N) for readily detecting this moiety. The foregoing allows either reduction in the concentration of the derivatized compound, ability to use MRI instruments with lower field strengths, a reduction in imaging times, or a combination of the foregoing as a result of this moiety producing a single, sharp, intense resonance. Additionally, the PFTB moiety-containing compounds may be utilized to determine oxygen concentration in aqueous solutions present in animate and inanimate objects.

  因此，本发明涉及生物化合物的衍生物，以至少含有一个全氟叔丁基基团，用于氟-19 NMR和/或MRI研究。全氟叔丁基（PFTB）基团，##STR1## 是氟-19 NMR/MRI的优秀报告基团。它是九个磁性等效氟核的来源，产生单个强烈的共振，易于在光谱学或成像中检测。该信号是一个尖锐的单线，不会被邻近核分裂或分散在广泛的频率范围内，并消除了任何可能由多个共振引起的幽灵图像的机会。这些光谱特性确保最大的信噪比（S / N），以便轻松检测该基团。由此产生的单个、尖锐、强烈的共振使得可以减少衍生化合物的浓度，能够使用磁场强度较低的MRI仪器，缩短成像时间，或同时采用上述措施。此外，含有PFTB基团的化合物可用于确定存在于生物和非生物对象中的水溶液中的氧浓度。
• Perfluoro-t-butyl-containing compounds for use in fluorine-19 NMR and/or
  申请人：Johns Hopkins Univ.

  公开号：US05234680A1

  公开（公告）日：1993-08-10

  The present invention is directed to biological compounds derivatized so as to contain at least one perfluoro-t-butyl moiety for use in fluorine-19 NMR and/or MRI studies. The perfluoro-t-butyl (PFTB) moiety, ##STR1## is an excellent reporter group for fluorine-19 NMR/MRI. It is a source of nine magnetically equivalent fluorine nuclei which generate a single intense resonance for easy detection in spectroscopy or imaging. This signal is a sharp singlet, not split by neighboring nuclei or spread over a wide frequency range and eliminates any chance of ghost images which might arise from multiple resonances. These spectral properties ensure a maximum signal-to-noise ratio (S/N) for readily detecting this moiety. The foregoing allows either reduction in the concentration of the derivatized compound, ability to use MRI instruments with lower field strengths, a reduction in imaging times, or a combination of the foregoing as a result of this moiety producing a single, sharp, intense resonance. Additionally, the PFTB moiety-containing compounds may be utilized to determine oxygen concentration in aqueous solutions present in animate and inanimate objects.

  本发明涉及生物化合物的衍生物，使其含有至少一个全氟叔丁基基团，用于氟-19核磁共振和/或MRI研究。全氟叔丁基（PFTB）基团，##STR1##是氟-19核磁共振/ MRI的优秀报告组。它是九个磁性等效的氟核的来源，产生一个单一的强烈共振，易于在光谱学或成像中检测。这个信号是一个尖锐的单峰，不被邻近核分裂或分布在广泛的频率范围内，消除了任何可能由多个共振引起的幽灵图像的机会。这些光谱特性确保最大的信噪比（S / N）以便容易检测到这个基团。上述内容允许减少衍生化合物的浓度，使用磁场强度较低的MRI仪器，缩短成像时间，或上述内容的组合，因为这个基团产生一个单一、尖锐、强烈的共振。此外，含有PFTB基团的化合物可用于确定存在于有机体和无机体中的水溶液中的氧气浓度。
• PERFLUORO-T-BUTYL-CONTAINING COMPOUNDS FOR USE IN FLUORINE-19 NMR AND/OR MRI
  申请人：THE JOHNS HOPKINS UNIVERSITY

  公开号：EP0485479B1

  公开（公告）日：1996-04-03
• US5116599A
  申请人：——

  公开号：US5116599A

  公开（公告）日：1992-05-26
• US5234680A
  申请人：——

  公开号：US5234680A

  公开（公告）日：1993-08-10