1-(ethylsulfonyl)-4-nitrobenzene | 7205-81-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-(ethylsulfonyl)-4-nitrobenzene
• 英文别名: 4-nitrophenyl ethyl sulfone；ethyl 4-nitrophenyl sulfone；ethyl-(4-nitro-phenyl)-sulfone；Aethyl-(4-nitro-phenyl)-sulfon；Ethyl-(4-nitro-phenyl)-sulfon；Ethyl-(4-nitrophenyl)-sulfon；1-(Ethanesulfonyl)-4-nitrobenzene；1-ethylsulfonyl-4-nitrobenzene
• CAS: 7205-81-4
• 化学式: C₈H₉NO₄S
• mdl: MFCD00025084
• 分子量: 215.23
• InChiKey: CWGQPJLXSDTODA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  88.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2904909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-(Ethanesulfonyl)-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-(Ethanesulfonyl)-4-nitrobenzene
CAS number: 7205-81-4

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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: C8H9NO4S
Molecular weight: 215.2

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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, 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-(ethylsulfonyl)-4-nitrobenzene 在 镍 氢气 作用下， 以 甲醇 为溶剂， 25.0 ℃ 、34.48 kPa 条件下， 反应 6.0h， 以93%的产率得到4-(乙基磺酰基)苯胺
  参考文献：
  名称：

  1,2-二芳基吡咯作为环加氧酶-2的有效和选择性抑制剂。

  摘要：

  已经合成了一系列的1,2-二芳基吡咯，并发现它们含有非常有效的人环氧化酶-2（COX-2）酶抑制剂。本文介绍了利用Paal-Knorr反应合成靶分子的简短实用方法。1上的亲电子取代以区域选择性方式进行，该方法用于生成许多四取代的吡咯。通过修饰芳基环和吡咯环中的取代基，研究了该系列的详细比吸收率。二芳基吡咯1是非常有效的（COX-2，IC50 = 60 nm）和选择性（COX-1 / COX-2 => 1700）抑制剂，而异构体2对COX-2则完全无活性。对氟苯环上的取代基进行1的修饰可产生非常有效的COX-2抑制剂（IC50 = 40-80 nm），且具有出色的选择性（1200至> 2500）与COX-1。含有磺酰胺基的类似物20是出色的COX-2抑制剂，IC50为14 nm。在吡咯环的3位上含有COCF3，SO2CF3或CH2OAr等基团的四取代吡咯可提供出色的抑制剂（COX-2，IC50

  DOI：

  10.1021/jm970036a
• 作为产物：
  描述：

  1-(ethylsulfanyl)-4-nitrobenzene 在 二甲基二环氧乙烷 作用下， 以 丙酮 为溶剂， 生成 1-(ethylsulfonyl)-4-nitrobenzene
  参考文献：
  名称：

  由理论计算支持的动力学研究，即空间和环应变对二甲基二环氧乙烷在丙酮中氧化硫化物和亚砜的作用†

  摘要：

  烷基4-硝基苯基和二烷基的氧化，硫化物和亚砜的氧化 二甲基二环氧乙烷 在 丙酮硫化物通过协同机制发生，但硫化物与亚砜对烷基变化的反应不同。硫化物的反应被烷基的空间效应所抑制，并且它们的感应作用占主导地位。相比之下，这些亚组的亚砜的反应对烷基空间效应不敏感，但是当考虑使用更广泛的亚砜时，则表明存在空间加速作用。对于两种类型的衬底，根据偶极电荷的差异及其在基态和过渡态之间的溶剂化作用，可以合理化此行为。环状硫化物和亚砜的氧化也表现出相反的行为。硫化物的反应性对环应变不敏感，但是在前沿轨道上是可解释的，而亚砜的反应性部分取决于反应物和产物在氧化时环应变的变化，这种变化在过渡的相对位置方面是合理的在两个氧化反应的反应坐标中的状态。4-，5-和6-元环亚砜的反应性还取决于过渡态的与环尺寸有关的性质。在B3-LYP / 6-31G *级别上，对基态和过渡态都进行密度泛函理论的计算，包括通过 根据过渡态

  DOI：

  10.1039/b9nj00452a

文献信息

• [EN] 3-PHOSPHOGLYCERATE DEHYDROGENASE INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE LA 3-PHOSPHOGLYCÉRATE DÉSHYDROGÉNASE ET LEURS UTILISATIONS
  申请人：RAZE THERAPEUTICS INC

  公开号：WO2017156181A1

  公开（公告）日：2017-09-14

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用这些化合物的方法。
• 光催化条件下合成砜类化合物的方法
  申请人：河南大学

  公开号：CN112574077B

  公开（公告）日：2022-02-22

  本发明属于化合物制备技术领域，具体涉及一种光催化条件下合成砜类化合物的方法。以芳肼和亚磺酸盐为原料，在碱和溶剂作用下，经可见光光照，在空气或者氧气条件下反应生成砜类化合物。本发明方法以芳肼作为芳基化试剂，以多酸盐为催化剂或者有机光敏剂为催化剂，在室温条件下经可见光照射，便可实现与亚磺酸盐偶联高效合成砜类化合物。该方法具有较好的底物普适性和相对温和的反应条件，不仅是目前报道从简单底物出发经偶联合成砜类化合物的一种替代，而且还拓宽了多酸盐在光催化领域的新应用。
• [EN] POLYCYCLIC COMPOUNDS AS ROR-GAMMA MODULATORS<br/>[FR] COMPOSÉS POLYCYCLIQUES EN TANT QUE MODULATEURS DE ROR-GAMMA
  申请人：CADILA HEALTHCARE LTD

  公开号：WO2018011747A1

  公开（公告）日：2018-01-18

  The present invention provides compounds which are modulators of RORγ and their use for the treatment of diseases or conditions mediated by RORγ. Further, the present invention relates to processes of preparing such compounds, their tautomeric forms, novel intermediates involved in their synthesis, their pharmaceutically acceptable salts, methods for using such compounds and pharmaceutical compositions containing them.

  本发明提供了调节RORγ的化合物，以及它们用于治疗由RORγ介导的疾病或症状。此外，本发明涉及制备这些化合物的过程，它们的互变异构体形式，参与其合成的新型中间体，它们的药用盐，使用这些化合物的方法以及含有它们的药物组合物。
• Asymmetric Counteranion‐Directed Iron Catalysis: A Highly Enantioselective Sulfoxidation
  作者：Saihu Liao、Benjamin List

  DOI：10.1002/adsc.201200251

  日期：2012.9.17

  active and enantioselective ion‐pair sulfoxidation catalyst, consisting of an achiral iron(III)‐salen cation and a chiral phosphate counteranion, mediates the oxidization of various sulfides with high yields and enantioselectivities. The enantioselectivities observed, especially for electron‐poor substrates, represent the best results so far in manganese and iron‐salen systems. This work represents the

  由非手性铁（III）-salen阳离子和手性磷酸抗衡离子组成的高活性和对映选择性离子对硫氧化催化剂，可高产率和对映选择性地介导各种硫化物的氧化。观察到的对映选择性，特别是对于贫电子底物，是迄今为止在锰和铁salen体系中的最佳结果。这项工作代表了我们的不对称抗衡阴离子导向催化（ACDC）概念在铁催化中的首次应用。
• Diarylmethylidene piperidine derivatives, preparations thereof and uses thereof
  申请人：Brown William

  公开号：US20070066653A1

  公开（公告）日：2007-03-22

  Compounds of general formula: Formula (I) wherein R 1 , R 2 , R 3 and R 4 are as defined in the specification, as well as salts, enantiomers thereof and pharmaceutical compositions including the compounds are prepared. They are useful in therapy, in particular in the management of pain.

  通式为Formula (I)的化合物，其中R1、R2、R3和R4如规格中所定义，以及其盐、对映体和包括这些化合物的药物组合物已被制备出来。它们在治疗中有用，特别是在疼痛管理方面。