1-溴-4-(叔丁基磺酰基)苯 | 25752-90-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 1-溴-4-(叔丁基磺酰基)苯
• 英文名称: tert-butyl 4-bromophenyl sulfide
• 英文别名: 4-bromophenyl tert-butyl sulfide；(4-bromophenyl)(tert-butyl)sulfane；1-bromo-4-tert-butylsulfanylbenzene；4-bromophenyl t-butyl sulfide；1-bromo-4-(tert-butylthio)benzene；4-(tert-butylthio)bromobenzene；1-Bromo-4-(tert-butylsulfanyl)benzene
• CAS: 25752-90-3
• 化学式: C₁₀H₁₃BrS
• 分子量: 245.183
• InChiKey: WHWRWEGAKBALHO-UHFFFAOYSA-N

物化性质

• 沸点：
  75 °C(Press: 0.5 Torr)
• 密度：
  1.2950 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  25.3
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2930909090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存储条件：2-8°C，干燥且密封。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Bromo-4-t-butylthiobenzene
Synonyms: (4-Bromophenyl)(t-butyl)sulfane; 4-Bromophenyl t-butyl sulfide, S-t-butyl 4-bromothiophenol

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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: 1-Bromo-4-t-butylthiobenzene
CAS number: 25752-90-3

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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: C10H13BrS
Molecular weight: 245.2

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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, hydrogen bromide, sulfur 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：

  1-溴-4-(叔丁基磺酰基)苯 在 sodium tetrahydroborate 、 正丁基锂 、 三溴化磷 作用下， 以 四氢呋喃 、 乙醚 、 乙醇 为溶剂， 反应 2.0h， 生成 4-(tert-butylthio)benzyl bromide
  参考文献：
  名称：

  Novel Synthesis of Protected Thiol End-Capped Stilbenes and Oligo(phenylenevinylene)s (OPVs)

  摘要：

  The first general procedures for preparation of thiol end-capped stilbenes and oligo(phenylene-vinylene)s (OPVs) with tert-butyl- and acetyl-protected thiol termini have been developed. These reactions proceed via Br/Li exchange, McMurry, and Wittig-type reactions. The thiol functionality is protected against strong basic and acidic reaction conditions as a t-Bu sulfide. As a key point in the method, reprotection of the thiol group is accomplished by means of acetyl chloride and boron tribromide. The novel strategy forms the basis for stepwise introduction of 4-mercaptostyryl units in OPVs. The new mono-, di-, and trimercapto OPVs have potential applications as one, two, and three terminal molecular devices in gold nanoparticle clusters, self-assembled monolayers, and optoelectronic devices.

  DOI：

  10.1021/jo0263770
• 作为产物：
  描述：

  氯代叔丁烷 、 4-溴苯硫酚 在 aluminum (III) chloride 作用下， 以96%的产率得到1-溴-4-(叔丁基磺酰基)苯
  参考文献：
  名称：

  通过表面增强拉曼光谱监测自组装单分子层中的固相反应

  摘要：

  纳米图案表面增强了入射电磁辐射，从而能够检测和表征自组装单层 (SAM)，例如在表面增强拉曼光谱 (SERS) 中。在此，作为 SERS 基底开发和表征的金纳米孔阵列示例性地用于监测固相脱保护和随后的铜 (I) 催化的叠氮化物-炔环加成“点击”反应，直接在相应的 SAM 上进行。研究发现 SERS 底物在信号再现性和化学稳定性方面高度可靠。此外，通过SERS对固相合成的中间体和产物进行了鉴定。固定化合物的光谱与微晶固体的光谱相比显示出微小的差异。凭借其均匀的 SERS 信号和高化学稳定性，该平台为监测表面功能化应用中的分子操作铺平了道路。

  DOI：

  10.1002/anie.202102319

文献信息

• [EN] CYCLOALKYL NITRILE PYRAZOLO PYRIDONES AS JANUS KINASE INHIBITORS<br/>[FR] CYCLOALKYLNITRILE PYRAZOLOPYRIDONES UTILISÉES COMME INHIBITEURS DE LA JANUS KINASE
  申请人：MERCK SHARP & DOHME

  公开号：WO2014146490A1

  公开（公告）日：2014-09-25

  Compounds of formula I are provided, which are JAK inhibitors and are useful for the treatment of JAK-mediated diseases such as rheumatoid arthritis, asthma, COPD and cancer.

  公式I的化合物被提供，这些化合物是JAK抑制剂，对于治疗JAK介导的疾病，如类风湿性关节炎、哮喘、慢性阻塞性肺病（COPD）和癌症等疾病是有用的。
• [EN] ACYCLIC CYANOETHYLPYRAZOLO PYRIDONES AS JANUS KINASE INHIBITORS<br/>[FR] CYANOÉTHYLPYRAZOLO PYRIDONES ACYCLIQUES EN TANT QU'INHIBITEURS DE JANUS KINASE
  申请人：MERCK SHARP & DOHME

  公开号：WO2014146493A1

  公开（公告）日：2014-09-25

  The instant invention provides compounds of formula I which are JAK inhibitors, and as such are useful for the treatment of JAK-mediated diseases such as rheumatoid arthritis, asthma, COPD and cancer.

  这项即时发明提供了化合物I的公式，这些化合物是JAK抑制剂，因此对于治疗JAK介导的疾病如类风湿关节炎、哮喘、慢性阻塞性肺病和癌症是有用的。
• Templated Chromophore Assembly by Dynamic Covalent Bonds
  作者：Lou Rocard、Andrey Berezin、Federica De Leo、Davide Bonifazi

  DOI：10.1002/anie.201507186

  日期：2015.12.21

  Through the simultaneous use of three orthogonal dynamic covalent reactions, namely disulfide, boronate, and acyl hydrazone formation, we conceived a facile and versatile protocol to spatially organize tailored chromophores, which absorb in the blue, red, and yellow regions, on a preprogrammed α‐helix peptide. This approach allowed the assembly of the dyes in the desired ratio and spacing, as dictated

  通过同时使用三个正交的动态共价反应，即二硫键，硼酸酯和酰基的形成，我们构想了一种灵活而通用的方案，可在空间上组织定制的生色团，该生色团在预先编程的α上吸收蓝色，红色和黄色区域螺旋肽 该方法允许染料以所需的比率和间距组装，这由识别单元在肽支架上的相对位置和分布所决定。稳态UV / Vis吸收和发射研究表明，能量从黄色和红色供体转移到蓝色受体。分子动力学模拟支持实验结果，即组装后螺旋结构得以保持，并且三种染料被限制在定义的构象空间中。
• Synthesis of Novel Alkyl- and Aryl Sulfides and Thiols as Precursors for Self-Assembled Monolayers on Gold
  作者：Livain Breau、Mohamed Touaibia、Marc-André Desjardins、Alexandre Provençal、Daniel Audet、Christelle Médard、Mario Morin

  DOI：10.1055/s-2004-831163

  日期：——

  A series of 4-alkyl-1-bromosulfanylbenzenes having S-methyl 2, S-t-butyl 3, S-trityl 4, S-benzyl 5, and S-silylethoxymethyl 6 substituents were prepared and evaluated for their ability to form a monolayer consisting of an S-aryl adsorbate on Au (111) surface. The monolayer was formed via the selective hydrolytic removal of an alkyl group protecting the sulfur functionality upon adsorbtion onto the gold surface. Thiols having variable carbon chain length and a peripheral thiophene moiety 9, 10, 17, 18 and 23-26 were also prepared.

  制备了一系列4-烷基-1-溴硫代苯，包括S-甲基2、S-叔丁基3、S-三苯甲基4、S-苄基5和S-硅乙氧甲基6取代基，并评估它们在金(111)表面形成由S-芳基吸附物组成的单层膜的能力。单层膜的形成是通过在吸附到金表面时选择性地水解去除保护硫官能团的烷基。还制备了具有可变碳链长度和外围噻吩基团的硫醇9, 10, 17, 18和23-26。
• [EN] GEMINALLY SUBSTITUTED CYANOETHYLPYRAZOLO PYRIDONES AS JANUS KINASE INHIBITORS<br/>[FR] CYANOÉTHYLPYRAZOLOPYRIDONES À SUBSTITUTION GÉMINALE UTILISÉES COMME INHIBITEURS DE LA JANUS KINASE
  申请人：MERCK SHARP & DOHME

  公开号：WO2014146491A1

  公开（公告）日：2014-09-25

  The instant invention provides compounds of Formula (I) which are JAK inhibitors, and as such are useful for the treatment of JAK-mediated diseases such as rheumatoid arthritis, asthma, COPD and cancer.

  这项即时发明提供了Formula (I)的化合物，这些化合物是JAK抑制剂，因此可用于治疗JAK介导的疾病，如类风湿关节炎、哮喘、慢性阻塞性肺病和癌症。