4-氯-3-硝基苯硼酸 | 151169-67-4

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 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: 4-氯-3-硝基苯硼酸
• 中文别名: 3-硝基-4-氯苯硼酸；4-氯-3-硝基苯基硼酸
• 英文名称: (4-chloro-3-nitrophenyl)boronic acid
• 英文别名: 4-Chloro-3-nitrophenylboronic acid
• CAS: 151169-67-4
• 化学式: C₆H₅BClNO₄
• mdl: MFCD02258950
• 分子量: 201.374
• InChiKey: LQCCRPUZTXKDGB-UHFFFAOYSA-N

物化性质

• 熔点：
  270-278
• 沸点：
  385.4±52.0 °C(Predicted)
• 密度：
  1.54±0.1 g/cm3(Predicted)
• 溶解度：
  溶于甲醇
• 稳定性/保质期：

  避氧化物

计算性质

• 辛醇/水分配系数(LogP)：
  2.11
• 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：
  86.3
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2931900090
• 危险类别：
  IRRITANT
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  保存方法：在密闭、阴凉、通风干燥的地方存放。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-Chloro-3-nitrophenylboronic acid
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
4-Chloro-3-nitrophenylboronic acid
Ingredient name:
CAS number: 151169-67-4

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H5BClNO4
Molecular weight: 201.4

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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 chloride.

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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

化学性质

4-氯-3-硝基苯硼酸的结构中含有氯原子、硝基和硼酸基团，因此可以参与多种类型的化学反应，包括但不限于：

1. 亲核取代反应：氯原子可以被其他亲核试剂取代；
2. 还原反应：硝基可以通过还原剂如铁粉、氢气或锌粉还原为氨基化合物；
3. 硼酸基团的反应：硼酸基团可以参与多种反应。

用途

4-氯-3-硝基苯硼酸具有高反应活性，可用作反应的中间体或原料。

反应信息

• 作为反应物：
  描述：

  4-氯-3-硝基苯硼酸 在 盐酸 、 四(三苯基膦)钯 、 palladium on activated charcoal 、 氢气 、 potassium carbonate 、 sodium nitrite 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 17.5h， 生成
  参考文献：
  名称：

  Modular metal-free catalytic radical annulation of cyclic diaryliodoniums to access π-extended arenes

  摘要：

  叔丁胺催化的自由基环化反应与环状二芳基碘嗡盐在环保的乙酸乙酯中进行，无需过渡金属，通过调节取代基可提供多样化的多环芳烃。

  DOI：

  10.1039/d0gc04183a

文献信息

• [EN] KYNURENINE-3-MONOOXYGENASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE KYNURÉNINE-3-MONOOXYGÉNASE, COMPOSITIONS PHARMACEUTIQUES ET PROCÉDÉS D'UTILISATION DE CES COMPOSITIONS
  申请人：COURTNEY STEPHEN MARTIN

  公开号：WO2013033085A1

  公开（公告）日：2013-03-07

  Certain chemical entities are provided herein. Also provided are pharmaceutical compositions comprising at least one chemical entity and one or more pharmaceutically acceptable vehicle. Methods of treating patients suffering from certain diseases and disorders responsive to the inhibition of KMO activity are described, which comprise administering to such patients an amount of at least one chemical entity effective to reduce signs or symptoms of the disease or disorder are disclosed. These diseases include neurodegenerative disorders such as Huntington's disease. Also described are methods of treatment include administering at least one chemical entity as a single active agent or administering at least one chemical entity in combination with one or more other therapeutic agents. Also provided are methods for screening compounds capable of inhibiting KMO activity.

  本文提供了某些化学实体。还提供了包括至少一种化学实体和一种或多种药用载体的药物组合物。描述了治疗对KMO活性抑制敏感的某些疾病和疾病的方法，包括向这些患者投与至少一种化学实体的有效量以减轻疾病或疾病症状的方法。这些疾病包括亨廷顿病等神经退行性疾病。还描述了治疗方法，包括单独使用至少一种化学实体或将至少一种化学实体与一种或多种其他治疗剂结合使用的方法。还提供了筛选能够抑制KMO活性的化合物的方法。
• [EN] COMPOUNDS FOR BINDING TO THE PLATELET SPECIFIC GLYCOPROTEIN IIB/IIIA AND THEIR USE FOR IMAGING OF THROMBI<br/>[FR] COMPOSÉS POUR LIAISON À LA GLYCOPROTÉINE SPÉCIFIQUE AUX PLAQUETTES IIB/IIIA ET LEUR UTILISATION POUR L'IMAGERIE DE THROMBUS
  申请人：PIRAMAL IMAGING SA

  公开号：WO2013023795A1

  公开（公告）日：2013-02-21

  The present invention relates to novel fluorine containing compounds, methods for their preparation, the intermediates of the synthesis, their use as diagnostic agents, especially for imaging of thrombi. The invention relates to positron emission tomography (PET) agents and associated precursor reagents, and methods for producing such radiolabeled agents for imaging of thrombi in a mammalian body. More particulariy, the invention relates to small, nonpeptide, high-affinity, specific-binding glycoprotein llb/IIIa antagonists for imaging of thrombi.

  本发明涉及新型含氟化合物，其制备方法，合成中间体，它们作为诊断剂的用途，特别是用于血栓成像。该发明涉及正电子发射断层扫描（PET）剂和相关的前体试剂，以及用于在哺乳动物体内成像血栓的放射标记剂的制备方法。更具体地，该发明涉及用于血栓成像的小型、非肽、高亲和力、特异结合的糖蛋白IIb/IIIa拮抗剂。
• METAL COMPOUNDS, METHODS, AND USES THEREOF
  申请人：ARIZONA BOARD OF REGENTS FOR AND ON BEHALF OF ARIZONA STATE UNIVERSITY

  公开号：US20150228914A1

  公开（公告）日：2015-08-13

  Disclosed herein are metal compounds useful in devices, such as, for example, OLEDs.

  本文公开了一些在设备中有用的金属化合物，例如 OLEDs。
• PHTHALAZINONE COMPOUNDS AND USE THEREOF
  申请人：ST Pharm Co., Ltd.

  公开号：EP3978480A1

  公开（公告）日：2022-04-06

  The present invention relates to: a phthalazinone compound, or a racemate, steroisomer or pharmaceutically acceptable salt thereof; a pharmaceutical composition for the prevention or treatment of Sirt6-associated diseases, comprising as an active ingredient, a phthalazinone compound, or a racemate, steroisomer or pharmaceutically acceptable salt thereof; and a method for treating Sirt6-associated diseases comprising administering a phthalazinone compound, or a racemate, steroisomer or pharmaceutically acceptable salt thereof to a subject in need of this.

  本发明涉及：邻苯二酮类化合物，或其消旋体、立体异构体或药学上可接受的盐；一种用于预防或治疗Sirt6相关疾病的药物组合物，包括邻苯二酮类化合物，或其消旋体、立体异构体或药学上可接受的盐作为活性成分；以及一种治疗Sirt6相关疾病的方法，包括向需要的受试者施用邻苯二酮类化合物，或其消旋体、立体异构体或药学上可接受的盐。
• Tandem Schiff-Base Formation/Heterocyclization: An Approach to the Synthesis of Fused Pyrazolo–Pyrimidine/Isoxazolo-Pyrimidine Hybrids
  作者：Manoranjan Behera、M. Sambaiah、Poosa Mallesham、K. Shiva Kumar、Yamini Bobde、Prasanta Hota、Satyanarayana Yennam、Balaram Ghosh

  DOI：10.1055/s-0037-1612081

  日期：2019.3

  5-d]pyrimidines, respectively. The position of the fluoro group in the ­pyrimidine ring is important for the success of heterocylization reaction. A new synthesis of pyrazolo[4,3-d]pyrimidines and isoxazolo[4,5-d]pyrimidines is described. Key steps in the synthesis involve Stille coupling of 4,6-dichloro-2-phenyl-pyrimidine with tributyl(1-ethoxyvinyl)stannane and tandem Schiff-base formation/heterocyclization

  抽象的 描述了吡唑并[4，3-d]嘧啶和异恶唑并[4，5-d]嘧啶的新合成。合成中的关键步骤包括4,6-二氯-2-苯基-嘧啶与三丁基（1-乙氧基乙烯基）锡烷的Stille偶联以及2,6-二-芳基-5-氟-4的串联席夫碱形成/杂环化-乙酰基嘧啶与肼或羟胺分别得到吡唑并[4,3-d]嘧啶和异恶唑并[4,5-d]嘧啶。嘧啶环中氟基的位置对于成功进行杂环化反应很重要。 描述了吡唑并[4，3-d]嘧啶和异恶唑并[4，5-d]嘧啶的新合成。合成中的关键步骤包括4,6-二氯-2-苯基-嘧啶与三丁基（1-乙氧基乙烯基）锡烷的Stille偶联以及2,6-二-芳基-5-氟-4的串联席夫碱形成/杂环化-乙酰基嘧啶与肼或羟胺分别得到吡唑并[4,3-d]嘧啶和异恶唑并[4,5-d]嘧啶。嘧啶环中氟基的位置对于成功进行杂环化反应很重要。