1-isobutyl-1H-tetrazole | 98069-93-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-isobutyl-1H-tetrazole
• 英文别名: 1-(2-methylpropyl)tetrazole
• CAS: 98069-93-3
• 化学式: C₅H₁₀N₄
• 分子量: 126.161
• InChiKey: IRHZSUFOQLAHDV-UHFFFAOYSA-N

物化性质

• 沸点：
  121-123 °C(Press: 1 Torr)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 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：

  1-isobutyl-1H-tetrazole 、 iron(II) tetrafluoroborate hexahydrate 以 乙醇 为溶剂， 反应 3.0h， 以58%的产率得到[Fe(1-isobutyl-1H-tetrazole)6](BF4)2
  参考文献：
  名称：

  Spectroscopic, structural and magnetic investigations of iron(II) complexes based on 1-isopropyl- and 1-isobutyl-substituted tetrazole ligands

  摘要：

  Two partly new [Fe(intz)(6)](BF4)(2) complexes with n = 3 and 4 (i3tz = 1-isopropyl-1H-tetrazole, i4tz = 1-isobutyl-1H-tetrazole) were synthesized and characterised by X-ray powder diffraction, magnetic susceptibility measurements, vibrational, electronic and Fe-57-Mossbauer spectroscopy as well as DSC. The [Fe(i3tz)(6)](BF4)(2) complex was re-investigated and shows an incomplete spin transition at T-c similar to 109 K, while the [Fe(i4tz)(6)](BF4)(2) features a complete but rather gradual spin transition with T-1/2 = 223 K. In the lack of suitable crystals of [Fe(intz)(6)](BF4)(2) with n = 3 and 4, we synthesized crystals of [Ni(intz)(6)](BF4)(2) with n = 3 and 4, determined their X-ray crystal structures, and proved them to be homeotypic with the respective Fe-complexes by X-ray powder diffraction. DSC measurements showed an endothermic peak for the [Fe(i3tz)(6)](BF4)(2) around T = 260 K not corresponding to a spin transition and suggesting a structural phase transition at this temperature. A well-developed peak at T-p = 225 K matches the spin-transition temperature T-1/2 = 223 K for [Fe(i4tz)(6)](BF4)(2). (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2012.10.007
• 作为产物：
  描述：

  N-(2-甲基丙基)甲酰胺 在 五氯化磷 、 甲苯 作用下， 生成 1-isobutyl-1H-tetrazole
  参考文献：
  名称：

  Synthesis of 1-Substituted Tetrazoles¹

  摘要：

  DOI：

  10.1021/jo01359a020

文献信息

• Microwave alkylation of lithium tetrazolate
  作者：Danny Müller、Christian Knoll、Peter Weinberger

  DOI：10.1007/s00706-016-1867-7

  日期：2017.1

  ABSTRACT: N1-substituted tetrazoles are interesting ligands in transition metal coordination chemistry, especially in the field of spin crossover. Their synthesis is performed in most cases according to the Franke-synthesis, using a primary amine as reagent introducing the substitution pattern. To enhance flexibility in means of substrate scope, we developed a new protocol based on alkylation of lithium

  摘要：在过渡金属配位化学中，N1取代的四唑是有趣的配体，特别是在自旋交联领域。在大多数情况下，它们的合成是根据弗兰克合成法进行的，使用伯胺作为引入取代模式的试剂。为了提高底物范围的灵活性，我们开发了一种新的协议，该协议基于四唑酸锂与烷基溴的烷基化。通过使用高纯四唑酸锂和30％（体积）乙醇水溶液作为溶剂，成功抑制了烷基化过程中四唑的N1-N2异构现象，得到了纯的N1取代产物。通过选择不同的底物证明了该反应的可行性。图形概要：
• Effect of the counter-anion on the spin-transition properties of a family of Fe(ii) tetrazole complexes, [Fe(i4tz)6]X2 (X = ClO4−, PF6−, SbF6−, BF4−)
  作者：Myrvete Tafili-Kryeziu、Matthias Weil、Takahiro Muranaka、Azzedine Bousseksou、Miki Hasegawa、Akimitsu Jun、Wolfgang Linert

  DOI：10.1039/c3dt52339j

  日期：——

  of iron(II) spin-crossover (SCO) complexes with the general formula [Fe(i4tz)6]X2, where X = ClO4− (1), PF6− (2), SbF6− (3), or BF4− (4). Upon cooling, magnetic susceptibility measurements of compounds 1, 2 and 3 show a reversible one-step spin crossover (SCO) behaviour between HS (S = 2) and LS (S = 0) states without hysteresis. The ClO4− compound shows a gradual spin transition at T1/2 = 208 K at a

  单齿配体1-异丁基-1 H-四唑（i4tz）用于合成一系列通式为[Fe（i4tz）6 ] X 2的铁（II）自旋交联（SCO）配合物，其中X = ClO 4 - （1），PF 6 - （2），的SbF 6 - （3），或BF 4 - （4）。冷却后，化合物的磁化率测量1，2和3 HS（之间示出了可逆一步法自旋交叉（SCO）行为小号= 2）和LS（S = 0）状态没有滞后。所述CLO 4 -化合物示出了在渐变自旋转换Ť 1/2 = 208处的K比其它化合物高得多的温度。较大的阴离子PF 6 - （Ť 1/2 = 114 K）和的SbF 6 - （Ť 1/2 = 116 K）表现出更多的逐渐过渡，并且“冻结的效果”被快速冷却后观察到。[Fe（i4tz）6 ]（SbF 6）2（3的晶体结构）在296、200和100 K下测定，揭示了200和100 K之间可逆的一阶相变，以及在100 K下三倍的晶
• Synthesis of 1-Substituted Tetrazoles¹
  作者：FRANCES G. FALLON、ROBERT M. HERBST

  DOI：10.1021/jo01359a020

  日期：1957.8
• Spectroscopic, structural and magnetic investigations of iron(II) complexes based on 1-isopropyl- and 1-isobutyl-substituted tetrazole ligands
  作者：Nader Hassan、Julia Stelzl、Peter Weinberger、Gabor Molnar、Azzedine Bousseksou、Frank Kubel、Kurt Mereiter、Roman Boca、Wolfgang Linert

  DOI：10.1016/j.ica.2012.10.007

  日期：2013.2

  Two partly new [Fe(intz)(6)](BF4)(2) complexes with n = 3 and 4 (i3tz = 1-isopropyl-1H-tetrazole, i4tz = 1-isobutyl-1H-tetrazole) were synthesized and characterised by X-ray powder diffraction, magnetic susceptibility measurements, vibrational, electronic and Fe-57-Mossbauer spectroscopy as well as DSC. The [Fe(i3tz)(6)](BF4)(2) complex was re-investigated and shows an incomplete spin transition at T-c similar to 109 K, while the [Fe(i4tz)(6)](BF4)(2) features a complete but rather gradual spin transition with T-1/2 = 223 K. In the lack of suitable crystals of [Fe(intz)(6)](BF4)(2) with n = 3 and 4, we synthesized crystals of [Ni(intz)(6)](BF4)(2) with n = 3 and 4, determined their X-ray crystal structures, and proved them to be homeotypic with the respective Fe-complexes by X-ray powder diffraction. DSC measurements showed an endothermic peak for the [Fe(i3tz)(6)](BF4)(2) around T = 260 K not corresponding to a spin transition and suggesting a structural phase transition at this temperature. A well-developed peak at T-p = 225 K matches the spin-transition temperature T-1/2 = 223 K for [Fe(i4tz)(6)](BF4)(2). (C) 2012 Elsevier B.V. All rights reserved.