2-溴-4,6-二氟硝基苯 | 884494-38-6

• 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-溴-4,6-二氟硝基苯
• 英文名称: 1-bromo-3,5-difluoro-2-nitrobenzene
• 英文别名: 2-Bromo-4,6-difluoronitrobenzene
• CAS: 884494-38-6
• 化学式: C₆H₂BrF₂NO₂
• 分子量: 237.988
• InChiKey: XIDAMEPMZLNCNG-UHFFFAOYSA-N

物化性质

• 沸点：
  226.9±35.0 °C(Predicted)
• 密度：
  1.890±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2904909090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Bromo-4,6-difluoronitrobenzene
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: 2-Bromo-4,6-difluoronitrobenzene
CAS number: 884494-38-6

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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: C6H2BrF2NO2
Molecular weight: 238.0

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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, hydrogen bromide.

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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-溴-4,6-二氟硝基苯 在 甲醇 、 氢气 、 四丁基硫酸氢铵 、 三氟乙酸 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 为溶剂， 63.0 ℃ 、414.01 kPa 条件下， 反应 214.75h， 生成 (2R)-3-({cis-4-[(4-bromo-1-methyl-1H-benzimidazol-6-yl)oxy]cyclohexyl}amino)-1,1,1-trifluoropropan-2-ol
  参考文献：
  名称：

  [EN] PYRAZOLYLAMINOBENZIMIDAZOLE DERIVATIVES AS JAK INHIBITORS
  [FR] DÉRIVÉS DE PYRAZOLYLAMINOBENZIMIDAZOLE EN TANT QU'INHIBITEURS DE JAK

  摘要：

  本发明提供了以下式(I')的化合物：其中R，R1-R3如本文所述，治疗某些类型的自身免疫疾病和癌症的方法，以及制备这些化合物的方法。

  公开号：

  WO2018013486A1
• 作为产物：
  描述：

  1-溴-3,5-二氟苯 在 硫酸 、 硝酸 作用下， 反应 2.0h， 以90%的产率得到2-溴-4,6-二氟硝基苯
  参考文献：
  名称：

  具有强力抗菌活性的新型DNA促旋酶和拓扑异构酶IV双靶标苯并咪唑尿素抑制剂：通过明智地使用结构指导的设计和结构与活性之间的关系，实现智能设计和进化。

  摘要：

  为了克服影响所有目前使用的抗生素种类的细菌耐药性问题，发现具有新颖作用机制的新型抗菌剂是必要的。细菌DNA促旋酶和拓扑异构酶IV是氟喹诺酮类抗生素的特征明确的临床验证靶标，它们通过抑制催化亚基发挥其抗菌活性。通过与它们的ATP位点相互作用来抑制这些靶标在临床上不太成功。提出了一种新型的低分子量，与ATP位点结合的回旋酶和拓扑异构酶IV合成抑制剂的发现和表征。苯并咪唑脲是两种酶的双重靶向抑制剂，并且对引起医院和社区获得性感染的各种相关病原体具有有效的抗菌活性。描述了通过使用结构指导的设计，建模和结构-活性关系来发现和优化这种新型抗菌剂。提供了在两种啮齿动物感染模型中通过口服和静脉内给药的酶抑制，抗菌活性和体内功效的数据。

  DOI：

  10.1021/jm800318d

文献信息

• 杂环化合物以及包括该杂环化合物的有机电致发光装置
  申请人：三星显示有限公司

  公开号：CN109320449A

  公开（公告）日：2019-02-12

  提供了由下式1表示的杂环化合物以及在发光层中包括该杂环化合物的有机电致发光装置。在式1中，X为直接连接或CR2R3，Z1至Z8各自独立地为CR4或N，Z1、Z3、Z6和Z8中的至少两个各自独立地为CR5，并且R5由下式2或式3表示。
• JAK1 inhibitors
  申请人：Eli Lilly and Company

  公开号：US09556153B1

  公开（公告）日：2017-01-31

  The present invention relates to certain benzimidazole compounds, or pharmaceutically acceptable salts thereof, that inhibit Janus kinase 1 (JAK1), pharmaceutical compositions comprising the compounds, and methods of using the compounds to treat certain types of cancer.

  本发明涉及某些苯并咪唑化合物，或其药用可接受的盐，其抑制Janus激酶1（JAK1），包含这些化合物的药物组合物，以及使用这些化合物治疗某些类型的癌症的方法。
• GYRASE INHIBITORS AND USES THEREOF
  申请人：Charifson PAUL

  公开号：US20090325955A1

  公开（公告）日：2009-12-31

  The present invention relates to methods of treating, preventing, or lessening the severity of resistant bacterial infections in mammals, utilizing compounds of formula I or formula VII or pharmaceutically salts thereof. The present invention also relates to methods of using compounds of formula I or formula VII in combination with one or more additional antibacterial agents and/or one or more additional therapeutic agents that increase the susceptibility of bacterial organisms to antibiotics.

  本发明涉及使用化合物I或化合物VII或其药学盐在哺乳动物中治疗、预防或减轻耐药细菌感染的方法。本发明还涉及使用化合物I或化合物VII与一个或多个额外的抗菌剂和/或一个或多个增加细菌对抗生素敏感性的治疗剂相结合的方法。
• Gyrase Inhibitors and Uses Thereof
  申请人：Charifson Paul

  公开号：US20120010222A1

  公开（公告）日：2012-01-12

  The present invention relates to methods of treating, preventing, or lessening the severity of resistant bacterial infections in mammals, utilizing compounds of formula I or formula VII or pharmaceutically salts thereof. The present invention also relates to methods of using compounds of formula I or formula VII in combination with one or more additional antibacterial agents and/or one or more additional therapeutic agents that increase the susceptibility of bacterial organisms to antibiotics.

  本发明涉及使用I式或VII式化合物或其药学盐治疗、预防或减轻哺乳动物中耐药细菌感染的方法。本发明还涉及使用I式或VII式化合物与一种或多种额外的抗菌剂和/或一种或多种增加细菌对抗生素易感性的治疗剂联合使用的方法。
• Palladium‐Catalyzed Reductive Double Carbonylation of Nitroarenes with Aryl Halides Using Mo(CO) ₆ as a Reductant and Carbonyl Source
  作者：Xueling Liu、Tongshun An、Zhiping Yin、Wenzhou Zhang

  DOI：10.1002/chem.202202880

  日期：2023.1.9

  The synthesis of benzoxazin-4-ones by palladium-catalyzed reductive double carbonylation of nitroarenes with aryl halides has been achieved. The key to success was the use of Mo(CO)6 as a reductant and bench-stable solid carbonyl source. Various aryl iodides, bromides, and trifluoromethanesulfonates are suitable reaction partners and produce corresponding nitrogen heterocycles in moderate to good yields

  通过钯催化的硝基芳烃与芳基卤化物的还原双羰基化反应合成了苯并恶嗪-4-酮。成功的关键是使用 Mo(CO) 6作为还原剂和实验室稳定的固体羰基源。各种芳基碘化物、溴化物和三氟甲磺酸酯是合适的反应伙伴，并以中等到良好的产率产生相应的氮杂环。值得注意的是，该方法避免了有毒CO气体的使用，并进一步应用于雌酮的后期修饰。