N-(3-bromo-5-tert-butylphenyl)-N-tert-butylhydroxyamine | 133817-82-0

• 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: N-(3-bromo-5-tert-butylphenyl)-N-tert-butylhydroxyamine
• 英文别名: N-(3-bromo-5-tert-butylphenyl)-N-tert-butylhydroxylamine
• CAS: 133817-82-0
• 化学式: C₁₄H₂₂BrNO
• 分子量: 300.239
• InChiKey: ZWVZAAAYCVMKIB-UHFFFAOYSA-N

物化性质

• 沸点：
  351.9±42.0 °C(Predicted)
• 密度：
  1.246±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.74
• 重原子数：
  17.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  23.47
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  N-(3-bromo-5-tert-butylphenyl)-N-tert-butylhydroxyamine 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide potassium carbonate 作用下， 以 甲醇 为溶剂， 生成 N-tert-butyl-N-(3-tert-butyl-5-ethynylphenyl)hydroxylamine
  参考文献：
  名称：

  Miura, Yozo; Ushitani, Yukio; Matsumoto, Masaki, Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1993, vol. 232, p. 135 - 142

  摘要：

  DOI：
• 作为产物：
  描述：

  4-叔丁基苯胺 在 盐酸 、 硫酸 、 溴 、 叔丁基锂 、 sodium nitrite 作用下， 以 乙醇 、 水 、 苯 为溶剂， 反应 7.5h， 生成 N-(3-bromo-5-tert-butylphenyl)-N-tert-butylhydroxyamine
  参考文献：
  名称：

  Bis[3-tert-butyl-5-(N-oxy-tert-butylamino)phenyl] nitroxide in a quartet ground state: a prototype for persistent high-spin poly[(oxyimino)-1,3-phenylenes]

  摘要：

  The title trinitroxide 4 was synthesized via the bis[m-(hydroxyamino)phenyl] nitroxides 9 and 10. The ESR spectra obtained in a toluene glass at 4.2 K was consistent with 4 in a quartet state with the zfs parameter \D\/hv of 0.0087 cm-1. The quartet state was shown to be the ground state by the magnetic measurement of its microcrystalline sample on a Faraday balance. The maximum of the effective moment was 3.53-mu-B at ca. 140 K. The Weiss constant and the energy gap between the lowest excited doublet and the ground quartet states were estimated to be -19 and +240 K, repsectively.

  DOI：

  10.1021/ja00011a028

文献信息

• Bis[3-tert-butyl-5-(N-oxy-tert-butylamino)phenyl] nitroxide in a quartet ground state: a prototype for persistent high-spin poly[(oxyimino)-1,3-phenylenes]
  作者：Takayuki Ishida、Hiizu Iwamura

  DOI：10.1021/ja00011a028

  日期：1991.5

  The title trinitroxide 4 was synthesized via the bis[m-(hydroxyamino)phenyl] nitroxides 9 and 10. The ESR spectra obtained in a toluene glass at 4.2 K was consistent with 4 in a quartet state with the zfs parameter \D\/hv of 0.0087 cm-1. The quartet state was shown to be the ground state by the magnetic measurement of its microcrystalline sample on a Faraday balance. The maximum of the effective moment was 3.53-mu-B at ca. 140 K. The Weiss constant and the energy gap between the lowest excited doublet and the ground quartet states were estimated to be -19 and +240 K, repsectively.
• Miura, Yozo; Ushitani, Yukio; Matsumoto, Masaki, Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1993, vol. 232, p. 135 - 142
  作者：Miura, Yozo、Ushitani, Yukio、Matsumoto, Masaki、Inui, Kunihiko、Teki, Yoshio、et al.

  DOI：——

  日期：——