1-(4-溴苯基)硫烷基-4-硝基苯 | 21969-12-0

• 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-(4-溴苯基)硫烷基-4-硝基苯
• 中文别名: 1-[(4-溴苯基)硫烷基]-4-硝基苯
• 英文名称: (4-bromophenyl)(4-nitrophenyl)sulfane
• 英文别名: 1-bromo-4-[(4-nitrophenyl)sulfanyl]benzene；1-(4-bromophenyl)sulfanyl-4-nitrobenzene
• CAS: 21969-12-0
• 化学式: C₁₂H₈BrNO₂S
• 分子量: 310.171
• InChiKey: XWPBPDJTKDECOY-UHFFFAOYSA-N

物化性质

• 熔点：
  92-94 °C
• 沸点：
  452.2±30.0 °C(Predicted)
• 密度：
  1.63±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  71.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2930909090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  室温下保存，避免光照并置于干燥密封容器中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-[(4-Bromophenyl)sulfanyl]-4-nitrobenzene
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: 1-[(4-Bromophenyl)sulfanyl]-4-nitrobenzene
CAS number: 21969-12-0

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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: C12H8BrNO2S
Molecular weight: 310.2

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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, nitrogen oxides, 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-(4-溴苯基)硫烷基-4-硝基苯 在 盐酸 、 氨 、 水 、 双氧水 、 铜 、 溶剂黄146 、 tin(ll) chloride 作用下， 生成 氨苯砜
  参考文献：
  名称：

  Studies in the Sulfone Series. III.¹ The Preparation and Properties of 2,8-Diaminothiaxanthone- and 2,8-Thiaxanthene-5-dioxides and Some Related Compounds

  摘要：

  DOI：

  10.1021/ja01200a025
• 作为产物：
  描述：

  4-溴苯磺酰氯 在 乙醇 、 硫酸 、 potassium hydrogencarbonate 、 锌 作用下， 生成 1-(4-溴苯基)硫烷基-4-硝基苯
  参考文献：
  名称：

  Studies in the Sulfone Series. III.¹ The Preparation and Properties of 2,8-Diaminothiaxanthone- and 2,8-Thiaxanthene-5-dioxides and Some Related Compounds

  摘要：

  DOI：

  10.1021/ja01200a025

文献信息

• Facile aromatic nucleophilic substitution (S_NAr) reactions in ionic liquids: an electrophile–nucleophile dual activation by [Omim]Br for the reaction
  作者：Xiao Zhang、Guo-ping Lu、Chun Cai

  DOI：10.1039/c6gc01742h

  日期：——

  A facile aromatic nucleophilic substitution reaction (SNAr) in recyclable [Omim]Br under relatively mild conditions has been described. An electrophile-nucleophile dual activation by [Omim]Br is also discovered based on control experiments,...

  已经描述了在相对温和的条件下在可再循环的[Omim] Br中的容易的芳族亲核取代反应（SNAr）。基于对照实验，还发现了[Omim] Br引起的亲电亲核双重激活，...
• CuMoO ₄ Bimetallic Nanoparticles, An Efficient Catalyst for Room Temperature C−S Cross‐Coupling of Thiols and Haloarenes
  作者：Reba Panigrahi、Santosh Kumar Sahu、Pradyota Kumar Behera、Subhalaxmi Panda、Laxmidhar Rout

  DOI：10.1002/chem.201904801

  日期：2020.1.13

  temperature is not reported; however, doping of copper with molybdenum metal has been realized here to be more efficient for C-S cross-coupling in comparison to general CuII catalyst. The doped catalyst CuMoO4 nanoparticle is found to be more efficient than copper. The catalyst works under mild conditions without any ligand at room temperature and is recyclable and effective for a wide range of thiols and

  CuII催化剂在室温下CS交叉偶联的效率较低。没有报道在室温下通过CuII催化剂进行的CS交叉偶联；然而，与普通的CuII催化剂相比，此处已经实现了用钼金属掺杂铜对于CS交叉偶联的效率更高。发现掺杂的催化剂CuMoO4纳米颗粒比铜更有效。该催化剂在室温下在温和条件下运作，没有任何配体，并且可循环使用，并有效处理多种毫克级至克级的硫醇和卤代芳烃（ArI，ArBr，ArF）。铜基双金属催化剂被开发出来，并被认可用于卤代芳烃与烷基和芳基硫醇的CS交叉偶联。
• Metal-Free Cercosporin-Photocatalyzed C-S Coupling for the Selective Synthesis of Aryl Sulfides under Mild Conditions
  作者：Jia Li、Wenhao Bao、Yan Zhang、Yijian Rao

  DOI：10.1002/ejoc.201901444

  日期：2019.11.14

  cercosporin at aspects of photophysics and photobiology, its application in photocatalysis has been rarely reported. Herein we report cercosporin‐photocatalyzed selective synthesis of aryl sulfides under mild and green conditions. The gram‐scale reaction can proceed using cercosporin‐containing fermentation supernatant without purification.

  与头孢菌素在光物理和光生物学方面的广泛研究相比，很少报道其在光催化中的应用。在这里，我们报告了在温和绿色条件下头孢菌素光催化选择性合成芳基硫醚。无需纯化，即可使用含头孢菌素的发酵上清液进行克级反应。
• Electrochemical Scalable Sulfoxidation of Sulfides with Molecular Oxygen and Water
  作者：Zhen Cheng、Xinglian Gao、Lingling Yao、Zhaoxin Wei、Guohui Qin、Yonghong Zhang、Bin Wang、Yu Xia、Ablimit Abdukader、Fei Xue、Weiwei Jin、Chenjiang Liu

  DOI：10.1002/ejoc.202100610

  日期：2021.7.15

  A practical, environmentally friendly and safe methodology for the synthesis of sulfoxides through the electrooxidation of sulfides with O2 and H2O as the oxygen source is reported. This method is characterized by a wide substrate scope, good chemoselectivity, cheap electrode materials, and external catalyst and oxidant free. The protocol allows also large-scale preparations without decrease in yields

  报道了一种以 O 2和 H 2 O 作为氧源通过硫化物电氧化合成亚砜的实用、环保和安全的方法。该方法具有底物范围广、化学选择性好、电极材料便宜、无外部催化剂和氧化剂等特点。该协议还允许在不降低产量的情况下进行大规模制备。
• [EN] METHODS AND COMPOSITIONS FOR MODULATING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ACTIVITY<br/>[FR] PROCEDES ET COMPOSITIONS SERVANT A MODULER L'ACTIVITE DU RECEPTEUR DE LA SPHINGOSINE-1-PHOSPHATE (S1P)
  申请人：PRAECIS PHARM INC

  公开号：WO2006020951A1

  公开（公告）日：2006-02-23

  The present invention relates to compounds which modulate the activity of the SI P1 receptor, the use of these compounds for treating conditions associated with signaling through the S1 P1 receptor, and pharmaceutical compositions comprising these compounds.

  本发明涉及调节SI P1受体活性的化合物，以及利用这些化合物治疗与S1 P1受体信号传导相关的疾病的用途，以及包含这些化合物的药物组合物。