4-溴-5-氟-2-硝基苯酚 | 1016234-87-9

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯酚系列
• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 4-溴-5-氟-2-硝基苯酚
• 英文名称: 4-bromo-5-fluoro-2-nitrophenol
• CAS: 1016234-87-9
• 化学式: C₆H₃BrFNO₃
• mdl: MFCD14583144
• 分子量: 235.997
• InChiKey: ZMSFGDZCAYKXOE-UHFFFAOYSA-N

物化性质

• 沸点：
  266.8±35.0 °C(Predicted)
• 密度：
  1.965±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 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：
  4

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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-5-fluoro-2-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: 4-Bromo-5-fluoro-2-nitrophenol
CAS number: 1016234-87-9

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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: C6H3BrFNO3
Molecular weight: 236.0

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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：

  4-溴-5-氟-2-硝基苯酚 在 甲醇 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 sodium tetrahydroborate 、 草酰氯 、 nickel(II) chloride hexahydrate 、 palladium on activated charcoal 、 水 、 氢气 、 双氧水 、 potassium carbonate 、 溶剂黄146 、 三乙胺 、 N,N-二异丙基乙胺 、 N,N-二甲基甲酰胺 、 三氟乙酸 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 110.0 ℃ 、344.75 kPa 条件下， 反应 51.0h， 生成 2-amino-5-(4-cyclopropylimidazol-1-yl)-4-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide
  参考文献：
  名称：

  ASK1 INHIBITOR AND PREPARATION METHOD AND USE THEREOF

  摘要：

  本公开涉及一种如化学式（II）所示的化合物，其互变异构体或药学上可接受的盐，并公开了其在制备用于治疗ASK1相关疾病的药物中的用途。

  公开号：

  US20190375728A1
• 作为产物：
  描述：

  5-氟-2-硝基苯酚 在 硫酸 、 [NH₄][VO(O₂)₂(4-methoxypicolinamide)].H₂O 、 双氧水 、 potassium bromide 作用下， 以 甲醇 、 水 为溶剂， 以82%的产率得到4-溴-5-氟-2-硝基苯酚
  参考文献：
  名称：

  双过氧钒[NH4][VO(O2)2(mpa)]·H2O的晶体结构、核磁共振和催化性能

  摘要：

  摘要 在 H2O2 存在下，NH4VO3 与 mpa（mpa = 4-甲氧基吡啶甲酰胺）反应，得到双过氧钒 [NH4][VO(O2)2(mpa)]·H2O (1)，并用 X 射线单-晶体衍射。结构分析表明，1 属于单斜空间群 P21/c，由一个双过氧钒 [VO(O2)2(mpa)]-、一个 NH4+ 反离子和一个自由晶格水组成。相邻的 [VO(O2)2(mpa)]− 阴离子通过分子内和分子间氢键相互作用构建了 3D 超分子框架。在模拟生理条件的 0.15 mol L-1 NaCl/D2O 溶液中，通过使用多核（1H、13C 和 51V）磁共振、COSY、HSQC、HMBC 和变温 NMR 研究溶液中 1 的组成。比较单晶 X 射线和核磁共振实验的结果，溶液中未解离的 [VO(O2)2(mpa)]- 中的 VV 离子显示出与固态晶体类似的七坐标扭曲五边形双锥几何。还研究了 1 在苯酚/苯胺类

  DOI：

  10.1080/00958972.2018.1564913

文献信息

• TRIAZINONE COMPOUNDS
  申请人：Wang Jianfei

  公开号：US20140206663A1

  公开（公告）日：2014-07-24

  The invention provides a compound of Formula (I) pharmaceutically acceptable salts, pro-drugs, biologically active metabolites, stereoisomers and isomers thereof wherein the variable are defined herein. The compounds of the invention are useful for treating immunological and oncological conditions.

  本发明提供了一种公式(I)的化合物，其中变量如本文所述定义。所述化合物的药用盐、前药、生物活性代谢物、立体异构体和同分异构体。本发明的化合物可用于治疗免疫学和肿瘤学疾病。
• [EN] 6-5 FUSED RINGS AS C5a INHIBITORS<br/>[FR] CYCLES 6-5 FUSIONNÉS UTILISÉS EN TANT QU'INHIBITEURS DE C5A
  申请人：CHEMOCENTRYX INC

  公开号：WO2018222598A1

  公开（公告）日：2018-12-06

  The present disclosure provides, inter alia, Compounds of Formula (I) (I) or pharmaceutically acceptable salts thereof that are modulators of the C5a receptor. Also provided are pharmaceutical compositions and methods of use including the treatment of diseases or disorders involving pathologic activation from C5a and non-pharmaceutical applications.

  本公开提供了化合物的公式(I) (I)或其药学上可接受的盐，这些化合物是C5a受体的调节剂。还提供了包括治疗涉及C5a病理性激活的疾病或紊乱的药物组合物和使用方法，以及非药物应用。
• [EN] Cyclic Ureas<br/>[FR] URÉES CYCLIQUES
  申请人：SU YANING

  公开号：WO2020103884A1

  公开（公告）日：2020-05-28

  Amides that inhibit cellular necrosis and/or human receptor interacting protein 1 kinase (RIP1), including corresponding sulfonamides, and pharmaceutically acceptable salts, hydrates and stereoisomers thereof. The compounds are employed in pharmaceutical compositions, and methods of making and use, including treating a person in need thereof with an effective amount of the compound or composition, and detecting a resultant improvement in the person's health or condition.

  抑制细胞坏死和/或人类受体相互作用蛋白1激酶（RIP1）的酰胺，包括相应的磺胺酰胺和药用盐、水合物和立体异构体。这些化合物用于制备药物组合物，以及制备和使用方法，包括以有效量的化合物或组合物治疗需要的人，并检测人的健康或状况的改善。
• 상피세포 성장인자 수용체 돌연변이 저해 효과를 갖는 피리미디나다이벤젠아사이클로헵타판 유도체
  申请人：HANMI PHARM. CO., LTD. 한미약품 주식회사(120100356638) Corp. No ▼ 134811-0197550BRN ▼124-87-00613

  公开号：KR20210039228A

  公开（公告）日：2021-04-09

  본 발명은 하기의 화학식 I로 표시되는 피리미디나다이벤젠아사이클로헵타판 유도체, 이의 용매화물, 이의 입체 이성질체 또는 이들의 약학적으로 허용가능 한 염 및 이를 활성성분으로 함유하는 약학 조성물에 관한 것으로, 본 발명의 피리미디나다이벤젠아시클로헵타판 유도체는 상피세포 성장인자 수용체 중 티로신 키나아제 도메인의 돌연변이에 의해 유발되는 암세포의 성장 및 약물에 대한 내성, 또는 그러한 내성을 갖는 암 세포의 성장을 효과적으로 억제할 수 있다: [화학식 I] .

  This text appears to be a technical description related to a chemical compound and its pharmaceutical applications. Here is the translation into Chinese: 本发明涉及一种由以下化学式I表示的嘧啶二苯氮杂环己烷衍生物，其溶剂化合物，其立体异构体或其药学上可接受的盐以及含有其作为活性成分的药学组合物，其中所述嘧啶二苯氮杂环己烷衍生物能够有效抑制由上皮细胞生长因子受体中酪氨酸激酶结构域突变引起的癌细胞生长和对药物的耐药性，或者具有这种耐药性的癌细胞的生长：[化学式I]。
• New progesterone receptor modulators
  申请人：Rewinkel Bernardus Maria Johannes

  公开号：US20080090804A1

  公开（公告）日：2008-04-17

  The present invention provides new progesterone receptor modulators which are (cis)-8-fluorodibenzo[b,f]pyrido[1,2-d]oxazepine-1-amine compounds and uses thereof.

  本发明提供了一种新的孕酮受体调节剂，即(cis)-8-氟二苯并[b,f]吡啶并[1,2-d]噁唑啶-1-胺化合物及其用途。