5-溴-2-硝基-苯甲酸 | 6950-43-2

• 物质功能分类: 化学试剂 - 有机试剂 - 脂肪酸
• 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: 5-溴-2-硝基-苯甲酸
• 中文别名: 5-溴-2-硝基苯甲酸；2-硝基-5-溴苯甲酸
• 英文名称: 5-bromo-2-nitrobenzoic acid
• CAS: 6950-43-2
• 化学式: C₇H₄BrNO₄
• 分子量: 246.017
• InChiKey: FNINYRSNPGPWEL-UHFFFAOYSA-N

物化性质

• 熔点：
  139-141°C
• 沸点：
  382.08°C (rough estimate)
• 密度：
  2.0176 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S22,S24/25
• 危险类别码：
  R20/21/22
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-2-nitrobenzoic acid
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-Bromo-2-nitrobenzoic acid
CAS number: 6950-43-2

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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: C7H4BrNO4
Molecular weight: 246.0

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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 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

制备方法与用途

5-溴-2-硝基-苯甲酸是一种羧酸类衍生物，常用于有机合成的中间体。

制备方面，可以通过将间溴甲苯进行硝化反应得到间溴甲苯硝酸酯，再通过氧化反应甲基部分，从而获得5-溴-2-硝基-苯甲酸。

反应信息

• 作为反应物：
  描述：

  5-溴-2-硝基-苯甲酸 在 sodium amalgam 、 乙醇 、 硫酸 、 锌 作用下， 生成 邻氨基苯甲酸
  参考文献：
  名称：

  Huebner; Petermann, Justus Liebigs Annalen der Chemie, 1869, vol. 149, p. 142

  摘要：

  DOI：
• 作为产物：
  描述：

  2,4-二溴硝基苯 在 potassium permanganate 、 potassium carbonate 作用下， 生成 5-溴-2-硝基-苯甲酸
  参考文献：
  名称：

  Makosza,M. et al., Roczniki Chemii, 1976, vol. 50, p. 1841 - 1858

  摘要：

  DOI：

文献信息

• Decoupling Fluorescence and Photochromism in Bifunctional Azo Derivatives for Bulk Emissive Structures
  作者：Aurélie Jacquart、René M. Williams、Albert M. Brouwer、Eléna Ishow

  DOI：10.1002/chem.201103411

  日期：2012.3.19

  Bifunctional molecules that combine independent push–pull fluorophores and azo photochromes have been synthesized to create fluorescent structures upon light‐induced migration in neat thin films. Their photochromic and emissive properties have been systematically investigated and interpreted in light of those of the corresponding model compounds. Fluorescence lifetimes and photoisomerization and fluorescence

  结合了独立的推挽式荧光团和偶氮光致变色剂的双功能分子已经合成，可以在光诱导下在纯净薄膜中迁移时产生荧光结构。他们的光致变色和发射特性已根据相应的模型化合物进行了系统的研究和解释。在甲苯溶液中已经确定了荧光寿命和光异构化以及荧光量子产率。飞秒瞬态吸收光谱的动力学分析表明，荧光团在数皮秒内演变为扭曲的分子内电荷转移激发态，能量稳定。与偶氮部分的能量转移过程竞争性地发生了辐射弛豫到基态的过程。
• Simple and Efficient Reduction of Aromatic Nitro Compounds Using Recyclable Polymer-Supported Formate and Magnesium
  作者：Keelara Abiraj、Gejjalagere R. Srinivasa、D. Channe Gowda

  DOI：10.1071/ch04220

  日期：——

  Aromatic nitro compounds were chemoselectively reduced to the corresponding amines using recyclable polymer-supported formate as a hydrogen donor in the presence of low-cost magnesium powder at room temperature. Use of the immobilized hydrogen donor affords the product amine in excellent yield (90–97%) without the need for any chromatographic purification steps. This method was found to be highly facile

  在室温下，在低成本镁粉存在下，使用可回收聚合物负载的甲酸盐作为氢供体，将芳族硝基化合物化学选择性还原为相应的胺。使用固定的氢供体以优异的产率 (90–97%) 提供产物胺，而无需任何色谱纯化步骤。发现该方法对其他几个官能团（如卤素、烯烃、腈、羰基、酯、酰胺、甲氧基、苯酚和羟基）具有高度选择性。
• Transfer Hydrogenation of Aromatic Nitro Compounds Using Polymer‐Supported Formate and Pd‐C
  作者：K. Abiraj、G. R. Srinivasa、D. Channe Gowda

  DOI：10.1081/scc-200048429

  日期：2005.1

  Abstract Transfer hydrogenation of aromatic nitro compounds using recyclable polymer‐supported formate as hydrogen donor and Pd‐C as a catalyst produces corresponding amines in excellent yields (90–98%).

  摘要 使用可回收聚合物负载的甲酸盐作为氢供体和 Pd-C 作为催化剂对芳族硝基化合物进行转移加氢，以优异的产率 (90-98%) 产生相应的胺。
• 并环类ASK1抑制剂及其应用
  申请人：山东轩竹医药科技有限公司

  公开号：CN110294742B

  公开（公告）日：2023-01-31

  本发明涉及并环类ASK1抑制剂及其应用，具体涉及通式(I)所示的化合物、其药学上可接受的盐、酯或其立体异构体。本发明还涉及该化合物的制备方法、包含该化合物的药物制剂及药物组合物。本发明的化合物能够有效抑制ASK1的氨基酸磷酸化，抑制ASK1的激活；因此能够治疗和/或预防ASK1介导的疾病及相关疾病。
• FUSED QUADRACYCLIC COMPOUNDS, COMPOSITIONS AND USES THEREOF
  申请人：Tabomedex Biosciences, LLC

  公开号：US20170190713A1

  公开（公告）日：2017-07-06

  Provided herein are substituted fused quadracyclic compounds useful as inhibitors of MK2. The invention further provides pharmaceutical compositions of the compounds of the invention. The invention also provides medical uses of substituted fused quadracyclic compounds.

  本文提供了作为MK2抑制剂有用的替代融合四环化合物。本发明还提供了所述化合物的药物组合物。本发明还提供了替代融合四环化合物的医药用途。