1-(2-溴乙基)四唑 | 606149-13-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-(2-溴乙基)四唑
• 英文名称: 1-(2-bromoethyl)tetrazole
• 英文别名: 1H-Tetrazole, 1-(2-bromoethyl)-
• CAS: 606149-13-7
• 化学式: C₃H₅BrN₄
• 分子量: 177.004
• InChiKey: LAEVVSWHUPCDKL-UHFFFAOYSA-N

物化性质

• 沸点：
  267.2±42.0 °C(Predicted)
• 密度：
  1.97±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  43.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-硝基-1,2,4-三氮唑 、 1-(2-溴乙基)四唑 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 20.0h， 以95%的产率得到1-[2-(3-nitro-1H-1,2,4-triazol-1-yl)ethyl]-1H-tetrazole
  参考文献：
  名称：

  Synthesis and structure of new ditopic ligands containing tetrazole and 3-nitro-1,2,4-triazole fragments

  摘要：

  Alkylation of 3-nitro-1,2,4-triazole with haloalkyltetrazoles has afforded in high yields previously unknown 1-[2-(3-nitro-1H-1,2,4-triazol-1-yl)ethyl]-1H-tetrazole and 2-tert-butyl-5-(3-nitro-1H-1,2,4-triazol-1-ylmethyl)-2H-tetrazole. The molecular and crystal structure of these compounds has been established by X-ray diffraction analysis (XRD).

  DOI：

  10.1134/s1070428014050200
• 作为产物：
  描述：

  2-溴乙胺氢溴酸盐 、 原甲酸三乙酯 在 sodium azide 、 溶剂黄146 作用下， 生成 1-(2-溴乙基)四唑
  参考文献：
  名称：

  Synthesis and structure of new ditopic ligands containing tetrazole and 3-nitro-1,2,4-triazole fragments

  摘要：

  Alkylation of 3-nitro-1,2,4-triazole with haloalkyltetrazoles has afforded in high yields previously unknown 1-[2-(3-nitro-1H-1,2,4-triazol-1-yl)ethyl]-1H-tetrazole and 2-tert-butyl-5-(3-nitro-1H-1,2,4-triazol-1-ylmethyl)-2H-tetrazole. The molecular and crystal structure of these compounds has been established by X-ray diffraction analysis (XRD).

  DOI：

  10.1134/s1070428014050200

文献信息

• Magnetic, ⁵⁷ Fe Mössbauer, and IR Monitoring of the Thermal Spin Transition in a New Family of Iron( <scp>II</scp> ) Spin‐Transition Complexes
  作者：Arno F. Stassen、Matthias Grunert、Eva Dova、Martin Müller、Peter Weinberger、Günter Wiesinger、Henk Schenk、Wolfgang Linert、Jaap G. Haasnoot、Jan Reedijk

  DOI：10.1002/ejic.200200652

  日期：2003.6

  A new family of iron(II) tetrafluoroborate and perchlorate spin-crossover compounds has been synthesised and is discussed. The iron(II) ion is surrounded by six 1-ethyltetrazole ligands, which are halogen-substituted on the C2 atom of the ethyl group. The spin-crossover temperatures T1/2 are high compared to the unsubstituted (1-alkyltetrazole)iron(II) complexes. The shape of the spin-transition curve

  已经合成并讨论了一个新的四氟硼酸铁和高氯酸铁自旋交叉化合物家族。铁 (II) 离子被六个 1-乙基四唑配体包围，这些配体在乙基的 C2 原子上被卤素取代。与未取代的（1-烷基四唑）铁（II）配合物相比，自旋交叉温度 T1/2 较高。自旋跃迁曲线的形状（即γHS vs. T）随不同的配合物变化很大，似乎既不受晶体堆积的影响，也不受电子效应的影响。已经通过磁化率和 57Fe-穆斯堡尔光谱研究了与温度有关的自旋跃迁行为。这些数据得到了温度相关中程红外光谱的支持：通过直接监测芳香族 C−H 伸缩频率，已经观察到热诱导的自旋跃迁。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)
• Synthesis and structure of new ditopic ligands containing tetrazole and 3-nitro-1,2,4-triazole fragments
  作者：Yu. V. Grigor’ev、S. V. Voitekhovich、A. S. Lyakhov、L. S. Ivashkevich、A. F. Buglak、O. A. Ivashkevich

  DOI：10.1134/s1070428014050200

  日期：2014.5

  Alkylation of 3-nitro-1,2,4-triazole with haloalkyltetrazoles has afforded in high yields previously unknown 1-[2-(3-nitro-1H-1,2,4-triazol-1-yl)ethyl]-1H-tetrazole and 2-tert-butyl-5-(3-nitro-1H-1,2,4-triazol-1-ylmethyl)-2H-tetrazole. The molecular and crystal structure of these compounds has been established by X-ray diffraction analysis (XRD).