5-(4-溴苯)-1H-四唑 | 50907-23-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-(4-溴苯)-1H-四唑
• 中文别名: 5-(4-溴苯基)-1H-四唑；5-(4-溴苯)-1氢-四唑
• 英文名称: 5-(4-bromophenyl)-1H-tetrazole
• 英文别名: 5-(4-bromophenyl)tetrazole；5-(4-bromobenzene)-1H-tetrazole；1-bromo-4-(1H-tetrazol-5-yl)benzene；5-(4-bromophenyl)-2H-tetrazole
• CAS: 50907-23-8
• 化学式: C₇H₅BrN₄
• mdl: MFCD01651917
• 分子量: 225.047
• InChiKey: YMZMDMWMKVPGDP-UHFFFAOYSA-N

物化性质

• 熔点：
  260 °C (dec.)(lit.)
• 沸点：
  374.6±44.0 °C(Predicted)
• 密度：
  1.745
• 溶解度：
  9.5 [ug/mL]
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，没有已知的危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  54.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S26,S39
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2933990090
• 危险标志：
  GHS05,GHS07
• 危险性描述：
  H302,H318
• 危险性防范说明：
  P280,P305 + P351 + P338
• 储存条件：
  请将贮藏器密封，并存放在阴凉、干燥处。确保工作间有良好的通风或排气设施。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-(4-Bromo-phenyl)-2h-tetrazole
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 5-(4-Bromo-phenyl)-2h-tetrazole
CAS number: 50907-23-8

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H5BrN4
Molecular weight: 225.0

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen bromide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-(4-溴苯)-1H-四唑 在 吡啶 、 2,2'-联吡啶 、 nickel(II) chloride hexahydrate 、 异丁酰胺 、 锌 作用下， 反应 24.0h， 生成 diphenyl(4-(5-phenyl-1,3,4-oxadiazole-2-yl)phenyl)phosphine oxide
  参考文献：
  名称：

  新型电子传输材料，用于具有低滚降和驱动电压的高效完全溶液处理的绿色PhOLED

  摘要：

  两种新型的可溶于醇的电子传输材料，二苯基（4-（5-苯基-1,3,4-恶二唑-2-基）苯基）氧化膦（PhOXDPO）和（（1,3-亚苯基二（1,3，合成了4-恶二唑-5,2-二基）双（4,1-亚苯基））双（二苯基氧化膦）（Ph2OXDPO），并将其用于经过完全溶液处理的绿色磷光有机发光二极管（PhOLED）中。详细研究了PhOXDPO和Ph2OXDPO的光物理，电化学和热性质以及电子迁移率。光物理和电化学结果表明，PhOXDPO和Ph2OXDPO具有较低的最高占据分子轨道（HOMO）水平（-6.24 eV和-6.09 eV）和较高的三重态水平（2.79 eV和2.66 eV）。既PhOXDPO和Ph2OXDPO达到6.6×10的高电子迁移率-4 厘米2 v -1小号-1和6.0×10 -4 厘米2 v -1小号-1。基于PhOXDPO的器件的电流效率达到49.5 cd A -1，在1000

  DOI：

  10.1016/j.dyepig.2018.05.007
• 作为产物：
  描述：

  4-溴苯腈 在 sodium azide 、 氯化铵 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 以76%的产率得到5-(4-溴苯)-1H-四唑
  参考文献：
  名称：

  羧酸和四唑作为胆囊收缩素类似物中硫酸盐的等排替代物。

  摘要：

  制备了一系列诱导饱腹感的肽胆囊收缩素（CCK-8）的类似物，其中活化外围受体所需的硫酸化酪氨酸被羧基（烷基）-或四唑基（烷基）-苯丙氨酸替代，以研究是否有机酸可以充当受体上的硫酸根基团。必要的中间体是通过以前报道的方法或通过将羧基（烷基）或四唑基（烷基）苯基甲基溴与甘氨酸衍生的阴离子烷基化，然后进行保护基操作而制备的，并将这些中间体掺入乙酰基CCK-7衍生物中采用固相合成。在CCK结合试验中，使用均质的大鼠胰膜作为受体源，评估肽类似物对外周（CCK-A）受体的亲和力，或使用牛纹状体作为受体源，评估对中枢（CCK-B）受体的亲和力。进一步评估了它们在腹膜内注射后对大鼠食物摄入的影响。报道的许多化合物在CCK-A受体结合测定中均具有活性，尽管其效力不如乙酰基-CCK-7，并且可以减少食物摄入量，且效力可与乙酰基-CCK-7媲美。在旨在评估食欲抑制活性的膳食喂养模型中，乙酰基-CCK-7的ED50为7

  DOI：

  10.1021/jm00107a037

文献信息

• [EN] ANTHELMINTIC AGENTS AND THEIR USE<br/>[FR] AGENTS ANTHELMINTIQUES ET LEUR UTILISATION
  申请人：INTERVET INT BV

  公开号：WO2010115688A1

  公开（公告）日：2010-10-14

  This invention is directed to compounds and salts that are generally useful as anthelmintic agents or as intermediates in processes for making anthelmintic agents. This invention also is directed to processes for making the compounds and salts, pharmaceutical compositions and kits comprising the compounds and salts, uses of the compounds and salts to make medicaments, and treatments comprising the administration of the compounds and salts to animals in need of the treatments.

  这项发明涉及一般用作驱虫剂或作为制备驱虫剂的中间体的化合物和盐。这项发明还涉及制备这些化合物和盐的方法，包括这些化合物和盐的药物组合物和试剂盒，使用这些化合物和盐制备药物，以及将这些化合物和盐用于需要治疗的动物的治疗方法。
• Copper(II)-faciliated synthesis of substituted thioethers and 5-substituted 1H-tetrazoles: Experimental and theoretical studies
  作者：Samaresh Layek、Bhumika Agrahari、Shuvankar Dey、Rakesh Ganguly、Devendra D. Pathak

  DOI：10.1016/j.jorganchem.2019.06.008

  日期：2019.9

  thermo-gravimetric (TG) analysis and Cyclic Voltammetry. The molecular structures of both complexes have also been determined by single crystal X-ray crystallography, which confirmed the coordination of Schiff base ligands through N, O donor atoms and distorted square planar geometry around the Cu(II) ion. Both complexes were found to be good homogeneous catalysts for the synthesis of a wide range of substituted

  通过Cu（CH 3 COO）2的反应合成了基于苯甲酰肼的席夫碱连接的两种新的铜（II）配合物[Cu（L 1）2 ] （1）和[Cu（L 2）2 ] （2）。 ·具有各自的席夫碱配体1-[（4-硝基苯基）亚乙基]苯并酰肼（HL 1）或1-[（4-甲氧基苯基）亚乙基]苯并酰肼（HL 2）的H 2 O）。两种配合物均被分离为绿色固体，并通过元素分析，FT-IR，EPR，热重（TG）分析和循环伏安法进行了全面表征。两种配合物的分子结构也已通过单晶X射线晶体学测定，这证实了席夫碱配体通过N，O供体原子的配位和Cu（II）离子周围扭曲的正方形平面几何结构。发现这两种配合物都是合成大量取代硫醚和5-取代1 H的良好均相催化剂-四唑在低催化剂负载量（0.5摩尔％）下的收率分别为92％和93％。从DFT计算中可以看出，结合角和距离与实验结果相吻合。根据DFT研究计算得出，HOMO和LUMO之间的能量差分别为复合物1和复合物2的5
• [EN] OXAZOLIDINONE DERIVATIVES AS ANTIMICROBIALS<br/>[FR] DERIVES D'OXAZOLIDINONE UTILISES COMME AGENTS ANTIMICROBIENS
  申请人：RANBAXY LAB LTD

  公开号：WO2006038100A1

  公开（公告）日：2006-04-13

  The present invention relates to certain substituted phenyl oxazolidinones and to processes for the synthesis of the same. This invention also relates to pharmaceutical compositions containing the compounds of the present invention as antimicrobials. The compounds are useful antimicrobial agents, effective against a number of human and veterinary pathogens, including gram-positive aerobic bacteria, for example, multiple-resistant staphylococci, streptococci and enterococci as well as anaerobic organisms, for example, Bacterioides spp. and Clostridia spp. species, and acid fast organisms, for example, Mycobacterium tuberculosis, Mycobacterium avium and Mycobacterium spp.

  本发明涉及某些取代苯基噁唑烷酮以及其合成方法。本发明还涉及含有本发明化合物作为抗微生物药物的药物组合物。这些化合物是有用的抗微生物剂，对多种人类和兽医病原体有效，包括革兰氏阳性厌氧细菌，例如多重耐药葡萄球菌、链球菌和肠球菌，以及厌氧生物，例如Bacterioides属和Clostridia属物种，以及耐酸生物，例如结核分枝杆菌、埃维分枝杆菌和分枝杆菌属。
• Coupling of <i>N</i>-tosylhydrazones with tetrazoles: synthesis of 2-β-<scp>d</scp>-glycopyranosylmethyl-5-substituted-2<i>H</i>-tetrazole type glycomimetics
  作者：Tímea Kaszás、Ivett Cservenyák、Éva Juhász-Tóth、Andrea E. Kulcsár、Paola Granatino、Ulf J. Nilsson、László Somsák、Marietta Tóth

  DOI：10.1039/d0ob02248a

  日期：——

  The first tosylhydrazone-tetrazole coupling provides a straightforward access to a new type of glycomimetics with exclusive regioselectivity.

  第一次甲磺酰肼-四唑偶联反应为一种具有独特区域选择性的新型糖类模拟物提供了一种直接途径。
• Anchoring of Cu(II)-vanillin Schiff base complex on MCM-41: A highly efficient and recyclable catalyst for synthesis of sulfides and 5-substituted 1<i>H</i> -tetrazoles and oxidation of sulfides to sulfoxides
  作者：Maryam Khanmoradi、Mohsen Nikoorazm、Arash Ghorbani-Choghamarani

  DOI：10.1002/aoc.3693

  日期：2017.9

  A copper(II)–vanillin complex was immobilized onto MCM‐41 nanostructure and was used as an inexpensive, non‐toxic and heterogeneous catalyst in the synthesis of symmetric aryl sulfides by the cross‐coupling of aromatic halides with S8 as an effective sulfur source, in the oxidation of sulfides to sulfoxides using 30% H2O2 as a green oxidant and in the synthesis of 5‐substituted 1H–tetrazoles from a

  铜（II）-香兰素络合物被固定在MCM-41纳米结构上，并且通过芳族卤化物与S 8作为有效硫的交叉偶联，被用作廉价，无毒且非均相的对称芳基硫化物的合成催化剂来源，包括使用30％H 2 O 2作为绿色氧化剂将硫化物氧化为亚砜，以及将有机腈与叠氮化钠（NaN 3）平稳（3 + 2）环加成合成5取代的1 H-四唑。）。获得的产物具有良好至优异的产率。该催化剂可以重复使用几次而不会损失活性。使用傅里叶变换红外光谱，能量色散X射线和原子吸收光谱，X射线衍射，热重分析以及扫描和透射电子显微镜对催化剂进行表征。

表征谱图