4-叔丁基-4'-氨基联苯 | 5728-71-2

• 物质功能分类: 化学试剂 - 有机试剂 - 多环化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-叔丁基-4'-氨基联苯
• 中文别名: 4'-叔丁基联苯-4-胺
• 英文名称: 4-Amino-4'-tert-butyl-biphenyl
• 英文别名: 4-(4-tert-Butylphenyl)aniline
• CAS: 5728-71-2
• 化学式: C₁₆H₁₉N
• mdl: MFCD06802637
• 分子量: 225.334
• InChiKey: QFFMMXMPHCYRSN-UHFFFAOYSA-N

物化性质

• 沸点：
  341.8±11.0 °C(Predicted)
• 密度：
  1.007±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2921499090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(4-tert-Butylphenyl)aniline
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: 4-(4-tert-Butylphenyl)aniline
CAS number: 5728-71-2

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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, refrigerated.
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: C16H19N
Molecular weight: 225.3

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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.

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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：

  4-叔丁基-4'-氨基联苯 在 Mo(O₂)2*HMPT 作用下， 以 二氯甲烷 为溶剂， 以65%的产率得到4-tert-Butyl-4'-nitroso-biphenyl
  参考文献：
  名称：

  From mutagenic to non-mutagenic nitroarenes: effect of bulky alkyl substituents on the mutagenic activity of nitroaromatics in Salmonella typhimurium

  摘要：

  Derivatives of 4-nitrobiphenyl, 4-nitrosobiphenyl, 2-phenyl-5-nitropyridine (2-aza-4-nitrobiphenyl) and 2-nitrofluorene, bearing various alkyl substituents far away from the nitro group (4'-position in nitrobiphenyls, 7-position in 2-nitrofluorenes) were synthesised and tested for mutagenic potency in strains TA98 and TA100 of Salmonella typhimurium. In the absence of S9 in both strains, mutagenicity of all compounds decreased with increasing steric demand of the attached alkyl groups as, e.g., for the 4-nitrobiphenyl series in the order 4'-H > 4'-Me > 4'-Et > 4'-nBu > 4'-iPr > di-tBu > 4'-Ad (Ad = adamantyl). Changes of the molecular shape from 'planar' to non-planar caused by the bulk of the introduced substituents (without influencing the twisting of the nitro substituent or the phenyl rings in the biphenyl compounds) may be responsible for this effect by interfering with an efficient intercalation into DNA.A comparison between experimental and theoretical values as calculated from recently developed equations (QSAR) confirmed our previous results (see the preceding paper) that mutagenicity of alkyl-substituted nitroaromatics cannot be predicted by hydrophobicity and LUMO-energies alone without including steric parameters. (C) 2000 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s1383-5718(00)00013-9
• 作为产物：
  描述：

  1-溴-4-硝基苯 在 正丁基锂 、 tin(ll) chloride 作用下， 以 四氢呋喃 、 乙醇 、 正己烷 、 乙酸乙酯 为溶剂， 反应 13.0h， 生成 4-叔丁基-4'-氨基联苯
  参考文献：
  名称：

  通过烷基取代基将诱变的芳香胺转化为非诱变物种。第二部分：远离氨基官能团的烷基化。

  摘要：

  合成了4-氨基联苯（1）（4ABP）和2-氨基芴（7）（2AF）的烷基和三氟甲基衍生物，并使用鼠伤寒沙门氏菌测试仪菌株TA98和TA100在添加和不添加S9混合物的情况下进行了诱变分析。1的修饰是通过在4'-位置，3'-位置（烷基）上连接烷基（甲基，乙基，异丙基，正丁基，叔丁基）和三氟甲基（CF（3））来实现的Me，CF（3））和3'-，5'-位置（DiMe，DiCF（3））。通过在7位引入烷基（甲基，叔丁基，金刚烷基）和三氟甲基（CF（3））对化合物7进行修饰。1和7的导数表明，对于空间需求增长的组，诱变活性降低。最大的组（CF（3），叔丁基和金刚烷基）诱变上最强的影响。通过引入这样的取代基甚至可以消除1和7的诱变性。在工作的最后一部分，我们将实验诱变性与从QSAR相关性得出的计算值进行了比较。我们的发现表明，对于具有大取代基的芳族胺的预测通常过高。在CF（3）-，叔丁基-和金刚烷基中观

  DOI：

  10.1016/s1383-5718(01)00345-x

文献信息

• The synthesis of some substituted biphenyl-4-carboxylic acids, 4-biphenylylacetic acids, and 4-aminobiphenyls
  作者：D. J. Byron、G. W. Gray、R. C. Wilson

  DOI：10.1039/j39660000840

  日期：——

  The synthesis of a range of substituted biphenyl-4-carboxylic acids and 4-aminobiphenyls is described. Preparations are included for the parent biphenyl-4-carboxylic acid, and for 4-biphenylylacetic acid and three substituted 4-biphenylylacetic acids.

  描述了一系列取代的联苯-4-羧酸和4-氨基联苯的合成。包括母体联苯-4-羧酸，4-联苯基乙酸和三种取代的4-联苯基乙酸的制剂。
• Self-assembled Pd₆L₄ cage and Pd₄L₄ square using hydrazide based ligands: synthesis, characterization and catalytic activity in Suzuki–Miyaura coupling reactions
  作者：Subhashis Pradhan、Rohith P. John

  DOI：10.1039/c6ra00055j

  日期：——

  A discrete Pd6L4 Td-symmetric molecular cage and a discrete Pd4L4 square assembly were obtained using a coordination-driven self-assembly technique. The assembly, Pd6L4, was prepared via a face-directed method, utilising a ‘cis-clipped’ palladium(II) species and a new C3 symmetric tripodal hydrazinic ligand. The Pd4L4 square assembly was prepared via an edge directed method, using the ‘cis-clipped’-palladium(II)

  使用协调驱动的自组装技术获得了一个离散的Pd 6 L 4 T d对称分子笼和一个离散的Pd 4 L 4正方形组件。组件，Pd 6 L 4，是通过面定向方法制备的，利用的是“顺式”钯（II）物种和新的C 3对称三脚架肼基配体。Pd 4 L 4方组件通过边引导法，使用“顺式-夹杂”-钯（II）物种和一个新的C 2对称二脚架肼基配体。两个组件都使用多核NMR和ESI-MS光谱技术和元素分析进行​​了表征。组件的大小由HR-TEM测量指定，而DOSY NMR分析确定了溶液中存在单一组分。使用Hartree-Fock计算获得的优化结构与实验结果一致。在温和，无氧和无膦条件下，在含水乙醇介质中，这两个组件均显示出显着的催化活性，可作为铃木-宫浦偶联反应的非均相催化剂。
• Selective <scp>Carbon‐Carbon</scp> Bond Amination with <scp>Redox‐Active</scp> Aminating Reagents: A Direct Approach to Anilines ^†
  作者：Xu Qiu、Yachong Wang、Lingyu Su、Rui Jin、Song Song、Qixue Qin、Junhua Li、Baoning Zong、Ning Jiao

  DOI：10.1002/cjoc.202100430

  日期：2021.11

  Amines are among the most fundamental motifs in chemical synthesis, and the introduction of amine building blocks via selective C—C bond cleavage allows the construction of nitrogen compounds from simple hydrocarbons through direct skeleton modification. Herein, we report a novel method for the preparation of anilines from alkylarenes via Schmidt-type rearrangement using redox-active amination reagents

  胺是化学合成中最基本的基序之一，通过选择性 C-C 键裂解引入胺结构单元可以通过直接骨架修饰从简单的碳氢化合物中构建含氮化合物。在此，我们报告了一种使用氧化还原活性胺化试剂通过施密特型重排从烷基芳烃制备苯胺的新方法，该试剂很容易从羟胺中制备。在温和条件下，由相应的烷基芳烃或苯甲醇制备伯胺和仲胺。也展示了改造的良好兼容性和有价值的应用。
• Discovery of Biphenyl–Sulfonamides as Novel β-<i>N</i>-Acetyl-<scp>d</scp>-Hexosaminidase Inhibitors via Structure-Based Virtual Screening
  作者：Tao Chen、Wen-Qin Li、Zheng Liu、Wen Jiang、Tian Liu、Qing Yang、Xiao-Lei Zhu、Guang-Fu Yang

  DOI：10.1021/acs.jafc.1c01642

  日期：2021.10.13

  Novel insecticidal targets are always in demand due to the development of resistance. OfHex1, a β-N-acetyl-d-hexosaminidase identified in Ostrinia furnacalis (Asian corn borer), is involved in insect chitin catabolism and has proven an ideal target for insecticide development. In this study, structure-based virtual screening, structure simplification, and biological evaluation are used to show that

  由于抗性的发展，总是需要新的杀虫靶标。的Hex1，一个β- Ñ乙酰基d氨基己糖苷酶在识别亚洲玉米螟（亚洲玉米螟），是参与昆虫几丁质分解代谢并已证明对于杀虫剂发展的理想靶标。在这项研究中，基于结构的虚拟筛选，结构简化，和生物学评价用于显示与联苯磺酰胺骨架有很大的潜力作为化合物中Hex1抑制剂。具体而言，化合物10k、10u和10v具有K i值分别为 4.30、3.72 和 4.56 μM，因此，它们比一些报道的非糖基抑制剂更有效，例如粘液素 B 1 ( K i = 26 μM)、小檗碱 ( K i = 12 μM)、2 ( K i = 11.2 μM)，和3 ( K i= 28.9 微米）。此外，抑制动力学评估表明，目标化合物在底物方面是竞争性抑制剂，并且基于毒性预测，它们中的大多数具有有效的药物特性。所得结果表明，联苯磺酰胺骨架具有化学结构简单、合成易处理、活性强、毒性低等特点，在以Hex1
• PICOLINAMIDO-PROPANOIC ACID DERIVATIVES USEFUL AS GLUCAGON RECEPTOR ANTAGONISTS
  申请人：Chakravarty Devraj

  公开号：US20120302610A1

  公开（公告）日：2012-11-29

  The present invention is directed to picolanmido-propanoic acid derivatives, pharmaceutical compositions containing them and their use in the treatment and/or prevention of disorders and conditions ameliorated by antagonizing one or more glucagon receptors, including for example metabolic diseases such as Type II diabetes mellitus and obesity.

  本发明涉及吡咯烷酰基丙酸衍生物，含有它们的药物组合物以及它们在治疗和/或预防通过拮抗一个或多个胰高血糖素受体而改善的疾病和症状中的用途，包括例如代谢性疾病，如2型糖尿病和肥胖症。