2-甲砜基-5-氟硝基苯 | 518990-79-9

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟硝基苯系列
• 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: 2-甲砜基-5-氟硝基苯
• 中文别名: 4-氟-1-(甲基磺酰基)-2-硝基苯
• 英文名称: 4-fluoro-1-(methylsulfonyl)-2-nitrobenzene
• 英文别名: 5-Fluoro-2-(methylsulphonyl)nitrobenzene；4-fluoro-1-methylsulfonyl-2-nitrobenzene
• CAS: 518990-79-9
• 化学式: C₇H₆FNO₄S
• mdl: MFCD09264537
• 分子量: 219.193
• InChiKey: DIUCTHUYGZNUJD-UHFFFAOYSA-N

物化性质

• 熔点：
  143-145
• 沸点：
  394.8±42.0 °C(Predicted)
• 密度：
  1.488±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  88.3
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2904909090
• 储存条件：
  室温且干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Fluoro-2-(methylsulfonyl)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: 5-Fluoro-2-(methylsulfonyl)nitrobenzene
CAS number: 518990-79-9

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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: C7H6FNO4S
Molecular weight: 219.2

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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 fluoride, 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：

  2-甲砜基-5-氟硝基苯 在 盐酸 、 sodium dithionite 、 potassium carbonate 、 三氟乙酸 作用下， 以 乙醇 、 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 2.0h， 生成 {4-[3-amino-4-(methylsulfonyl)phenyl]piperazin-1-yl}(1-methyl-1H-pyrrol-2-yl)methanone
  参考文献：
  名称：

  [EN] INHIBITOR COMPOUNDS FOR MALE CONTRACEPTION
  [FR] COMPOSÉS INHIBITEURS POUR CONTRACEPTION MASCULINE

  摘要：

  对ALDH1A1和ALDH1A2具有抑制作用的吡唑化合物和哌嗪化合物，以及使用这些吡唑化合物和哌嗪化合物在男性避孕组合物中防止精子生成的方法。

  公开号：

  WO2020123855A1
• 作为产物：
  描述：

  4-fluoro-1-methylsulfinyl-2-nitrobenzene 在 m-chloroperoxybenzoic acid 作用下， 以 二氯甲烷 为溶剂， 生成 2-甲砜基-5-氟硝基苯
  参考文献：
  名称：

  Substituted indazoles, compositions containing them, method of production and use

  摘要：

  取代吲唑，含有它们的组合物，生产方法和用途。本发明特别涉及具有激酶抑制活性的新型特定取代吲唑，具有治疗活性，特别是在肿瘤学方面。

  公开号：

  US20040106667A1

文献信息

• Process for the preparation of N-(phenylethyl) anilines salts and solvates thereof useful as serotonin 5-HT6 antagonists
  申请人：Laboratorios Del. Dr. Esteve, S.A.

  公开号：EP2103596A1

  公开（公告）日：2009-09-23

  The invention relates to a process for preparing N-(1-phenylethyl)anilines, salts, and solvates thereof, to novel intermediates, and to the use of the intermediates in the preparation of serotonin 5-HT6 antagonists.

  该发明涉及一种制备N-(1-苯乙基)苯胺，其盐和溶剂合物的过程，涉及新的中间体，并涉及在制备5-HT6受体拮抗剂中使用这些中间体。
• Benzimidazoles
  申请人：Edwards L. Michael

  公开号：US20060014756A1

  公开（公告）日：2006-01-19

  The invention is directed to physiologically active compounds of the general formula (Ix) and compositions containing such compounds, and their prodrugs, and pharmaceutically acceptable salts and solvates of such compounds and their prodrugs, as well as to novel compounds within the scope of formula (Ix), and to processes for their preparation. Such compounds and compositions have valuable pharmaceutical properties, in particular the ability to inhibit kinases.

  本发明涉及一般式（Ix）的生理活性化合物及含有这种化合物的组合物，以及它们的前药、药学上可接受的盐和溶剂化物，还涉及在式（Ix）范围内的新化合物和它们的制备方法。这种化合物和组合物具有有价值的药物性质，特别是抑制激酶的能力。
• [EN] HETEROARYL INHIBITORS OF PLASMA KALLIKREIN<br/>[FR] INHIBITEURS HÉTÉROARYLE DE LA KALLICRÉINE PLASMATIQUE
  申请人：SHIRE HUMAN GENETIC THERAPIES

  公开号：WO2022197758A1

  公开（公告）日：2022-09-22

  The present invention provides compounds and compositions thereof which are useful as inhibitors of plasma kallikrein and which exhibit desirable characteristics for the same.

  本发明提供了一种化合物及其组合物，可用作血浆卡利肌酶的抑制剂，并表现出相同的理想特性。
• [EN] POLYCYCLIC INHIBITORS OF PLASMA KALLIKREIN<br/>[FR] INHIBITEURS POLYCYCLIQUES DE KALLICRÉINE PLASMATIQUE
  申请人：SHIRE HUMAN GENETIC THERAPIES

  公开号：WO2022197789A1

  公开（公告）日：2022-09-22

  The present invention provides compounds and compositions thereof which are useful as inhibitors of plasma kallikrein and which exhibit desirable characteristics for the same.

  本发明提供的化合物及其组合物可用作血浆卡利肌酶的抑制剂，并表现出同样的理想特性。
• BENZIMIDAZOLES AND ANALOGUES AND THEIR USE AS PROTEIN KINASES INHIBITORS
  申请人：Aventis Pharmaceuticals Inc.

  公开号：EP1441725A1

  公开（公告）日：2004-08-04