2-溴-4-氯-6-硝基苯酚 | 15969-10-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 2-溴-4-氯-6-硝基苯酚
• 英文名称: 2-bromo-4-chloro-6-nitro-phenol
• 英文别名: 2-Bromo-4-chloro-6-nitrophenol
• CAS: 15969-10-5
• 化学式: C₆H₃BrClNO₃
• mdl: MFCD00024243
• 分子量: 252.452
• InChiKey: POBOBTAMSJHELX-UHFFFAOYSA-N

物化性质

• 熔点：
  125 °C
• 沸点：
  250.1±35.0 °C(Predicted)
• 密度：
  1.974±0.06 g/cm3(Predicted)
• 溶解度：
  少许溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 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：
  66
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2908999090
• 包装等级：
  III
• 危险类别：
  9
• 危险性防范说明：
  P261,P264,P270,P272,P273,P280,P301+P312+P330,P302+P352,P305+P351+P338+P310,P333+P313,P391,P501
• 危险品运输编号：
  3077
• 危险性描述：
  H302,H315,H317,H318,H410
• 储存条件：
  室温下保存于惰性气体中

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Bromo-4-chloro-6-nitrophenol
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-chloro-6-nitrophenol
CAS number: 15969-10-5

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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: C6H3BrClNO3
Molecular weight: 252.4

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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, 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-氯-6-硝基苯酚 在 palladium 10% on activated carbon 、 氢气 、 palladium diacetate 、 sodium carbonate 、 三乙胺 作用下， 以 甲醇 、 水 为溶剂， 20.0~50.0 ℃ 、1.0 MPa 条件下， 反应 24.5h， 生成 3'-氨基-2'-羟基-[1,1'-联苯]-3-甲酸
  参考文献：
  名称：

  [EN] PROCESSES FOR THE PREPARATION OF AN INTERMEDIATE IN THE SYNTHESIS OF ELTROMBOPAG
  [FR] PROCÉDÉS DE PRÉPARATION D'UN INTERMÉDIAIRE DANS LA SYNTHÈSE DE L'ELTROMBOPAG

  摘要：

  3'-氨基-2'-羟基联苯-3-羧酸（BPCA）及相关化合物已经利用化合物制备，其中R1为-H、-Cl或-F；R2为-Br或-I；R3为-H或-N02。例如，BPCA在埃替莫帕格的制备中是有用的。

  公开号：

  WO2013049605A1
• 作为产物：
  描述：

  4-氯-2,6-二硝基苯酚 在 溴 作用下， 生成 2-溴-4-氯-6-硝基苯酚
  参考文献：
  名称：

  Gordon, Chemical news and journal of industrial science, 1891, vol. 63, p. 222

  摘要：

  DOI：

文献信息

• [EN] WDR5-MYC INHIBITORS<br/>[FR] INHIBITEURS DE WDR5-MYC
  申请人：UNIV VANDERBILT

  公开号：WO2021021951A1

  公开（公告）日：2021-02-04

  Substituted N-phenyl sulfonamide compounds inhibit WDR5-MYC interactions, and the compounds and their pharmaceutical compositions are useful for treating disorders and conditions in a subject, such as cancer cell proliferation.

  取代的N-苯基磺酰胺化合物可以抑制WDR5-MYC相互作用，这些化合物及其药物组合物可用于治疗受试者中的疾病和状况，如癌细胞增殖。
• [EN] COMPOUNDS AND COMPOSITIONS AS RAF KINASE INHIBITORS<br/>[FR] COMPOSÉS ET COMPOSITIONS COMME INHIBITEURS DE PROTÉINES KINASES
  申请人：NOVARTIS AG

  公开号：WO2016038582A1

  公开（公告）日：2016-03-17

  The present invention provides compounds of Formula (I) and (II) as described herein, and salts thereof, and therapeutic uses of these compounds for treatment of disorders associated with Raf kinase activity. The invention further provides pharmaceutical compositions comprising these compounds, and compositions comprising these compounds and a therapeutic co-agent.

  本发明提供了如下所述的化合物(I)和(II)，以及其盐，并且提供了这些化合物用于治疗与Raf激酶活性相关的疾病的治疗用途。该发明还提供了包含这些化合物的药物组合物，以及包含这些化合物和治疗协同剂的组合物。
• Iodine(III)-Catalyzed Electrophilic Nitration of Phenols via Non-Brønsted Acidic NO₂⁺ Generation
  作者：Kevin A. Juárez-Ornelas、J. Oscar C. Jiménez-Halla、Terumasa Kato、César R. Solorio-Alvarado、Keiji Maruoka

  DOI：10.1021/acs.orglett.8b04141

  日期：2019.3.1

  The first catalytic procedure for the electrophilic nitration of phenols was developed using iodosylbenzene as an organocatalyst based on iodine(III) and aluminum nitrate as a nitro group source. This atom-economic protocol occurs under mild, non-Brønsted acidic and open-flask reaction conditions with a broad functional-group tolerance including several heterocycles. Density functional theory (DFT)

  使用碘基苯作为基于碘（III）和硝酸铝作为硝基基团来源的有机催化剂，开发了用于苯酚亲电硝化的第一个催化程序。该原子经济方案发生在温和的，非布朗斯台德酸性和开放式烧瓶反应条件下，具有宽泛的官能团耐受性，包括多个杂环。（SMD：MeCN）Mo8-HX /（LANLo8 + f，6-311 + G *）水平的密度泛函理论（DFT）计算表明反应通过阳离子途径进行，该途径有效地产生了NO 2 +离子，从而是中性条件下的硝化物种。
• NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS
  申请人：KHAMRAI Uttam

  公开号：US20100152160A1

  公开（公告）日：2010-06-17

  The present invention relates to benzodioxane and benzoxazine derivatives that act as ligands for CC chemokine receptors, such as CCR1. The invention also relates to methods of preparing the compounds, compositions containing the compounds, and to methods of treatment using the compounds.

  本发明涉及作为CC化学趋化因子受体（如CCR1）配体的苯二氧杂环己烷和苯并噁嗪衍生物。该发明还涉及制备这些化合物的方法、含有这些化合物的组合物，以及使用这些化合物进行治疗的方法。
• 一种制备艾曲波帕中间体的方法
  申请人：江苏威凯尔医药科技有限公司

  公开号：CN106146330B

  公开（公告）日：2018-04-06

  发明提供一种制备式(I)化合物的方法：该方法具体包括如下步骤：(1)式(II)化合物在碱性条件下与式(V)化合物反应生成式(III)化合物；(2)(III)化合物在钯碳存在下，在碱性性条件下与化合物(VI)反应生成式(IV)化合物；(3)式(IV)化合物在钯碳存在下，在氢源存在下，在碱性条件下反应生成式(I)化合物。该方法设计巧妙，保护基的脱除与脱氯、硝基还原在最后的氢化过程中一并完成，所得式(I)化合物产品纯度高；最为关键的是与其它Suzuki偶联试剂相比，钯碳价格更为便宜，来源广泛易得；在反应后在简单过滤分离后可以直接回收套用，极大的降低了物料成本；同时减少了三废排放，非常适合于工业化生产。