4-溴-2-氟-5-甲基苯甲酸 | 415965-24-1

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 环羧酸
• 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-溴-2-氟-5-甲基苯甲酸
• 中文别名: 2-氟-4-溴-5-甲基苯甲酸
• 英文名称: 4-bromo-2-fluoro-5-methylbenzoic acid
• CAS: 415965-24-1
• 化学式: C₈H₆BrFO₂
• 分子量: 233.037
• InChiKey: PJJJBQHQICIYJH-UHFFFAOYSA-N

物化性质

• 沸点：
  302.2±42.0 °C(Predicted)
• 密度：
  1.680±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：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-2-fluoro-5-methylbenzoic 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: 4-Bromo-2-fluoro-5-methylbenzoic acid
CAS number: 415965-24-1

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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: C8H6BrFO2
Molecular weight: 233.0

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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, 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-2-氟-5-甲基苯甲酸 在 氯化亚砜 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 以92.67%的产率得到4-bromo-2-fluoro-5-methylbenzoyl chloride
  参考文献：
  名称：

  [EN] COMPOUNDS TARGETING RNA-BINDING PROTEINS OR RNA-MODIFYING PROTEINS
  [FR] COMPOSÉS CIBLANT DES PROTÉINES DE LIAISON À L'ARN OU DES PROTÉINES MODIFIANT L'ARN

  摘要：

  该发明涉及由化学式（I）表示的化合物，或其药用可接受盐，包括含有该化合物的组合物以及制备和使用该化合物的方法。这里描述了变量。

  公开号：

  WO2021178420A1
• 作为产物：
  描述：

  、 双氧水 、 、 4-溴-2-氟-5-甲基苯甲醛 、 盐酸 在 乙酸乙酯 、 水 、 magnesium sulfate 作用下， 以 水 、 乙腈 为溶剂， 反应 14.0h， 以to give 4-bromo-2-fluoro-5-methyl-benzoic acid as a pale orange solid (4.02 g, 100%)的产率得到4-溴-2-氟-5-甲基苯甲酸
  参考文献：
  名称：

  SPIROIMIDAZOLONE DERIVATIVE

  摘要：

  本发明涉及下式（1）所表示的化合物：其中W、X、Y、R1、R2、R33、R34、m和n如权利要求所定义，或其药学上可接受的盐。

  公开号：

  US20120270838A1

文献信息

• [EN] INDAZOLONES AS MODULATORS OF TNF SIGNALING<br/>[FR] INDAZOLONES UTILISÉES EN TANT QUE MODULATEURS DE LA SIGNALISATION DU TNF
  申请人：ABBVIE INC

  公开号：WO2016168633A1

  公开（公告）日：2016-10-20

  The disclosure provides indazolone compounds, pharmaceutically acceptable salts, pro-drugs, biologically active metabolites, stereoisomers and isomers thereof wherein the variables are defined herein. The compounds of the disclosure may be useful for treating immunological and oncological conditions.

  该披露提供了吲唑酮化合物、药用可接受的盐、前药、生物活性代谢物、立体异构体和同分异构体，其中变量在此处定义。该披露的化合物可能对治疗免疫和肿瘤疾病有用。
• [EN] RORGAMMAT INHIBITORS<br/>[FR] INHIBITEURS DE RORGAMMAT
  申请人：MERCK SHARP & DOHME

  公开号：WO2012106995A1

  公开（公告）日：2012-08-16

  The present invention relates to compounds according to Formula (I) or a pharmaceutically acceptable salt or solvate thereof. Such compounds can be used in the treatment of RORgammaT-mediated diseases or condition.

  本发明涉及按照式(I)的化合物或其药用可接受的盐或溶剂。这些化合物可用于治疗RORgammaT介导的疾病或症状。
• [EN] GPR40 AGONISTS<br/>[FR] AGONISTES DE GPR40
  申请人：KALLYOPE INC

  公开号：WO2020242943A1

  公开（公告）日：2020-12-03

  This disclosure is directed, at least in part, to GPR40 agonists useful for the treatment of conditions or disorders involving the gut-brain axis. In some embodiments, the GPR40 agonists are gut-restricted compounds. In some embodiments, the GPR40 agonists are full agonists or partial agonists. In some embodiments, the condition or disorder is a metabolic disorder, such as diabetes, obesity, nonalcoholic steatohepatitis (NASH), or a nutritional disorder such as short bowel syndrome.

  这份公开信息至少部分涉及用于治疗涉及肠-脑轴的条件或疾病的GPR40激动剂。在某些实施例中，GPR40激动剂是肠道限制性化合物。在某些实施例中，GPR40激动剂是全激动剂或部分激动剂。在某些实施例中，所述条件或疾病是一种代谢紊乱，如糖尿病、肥胖、非酒精性脂肪肝炎（NASH）或一种营养紊乱，如短肠综合征。
• [EN] BIARYL ACYL-SULFONAMIDE COMPOUNDS AS SODIUM CHANNEL INHIBITORS<br/>[FR] COMPOSÉS D'ACYLSULFONAMIDE DE BIARYLE EN TANT QU'INHIBITEURS DES CANAUX SODIQUES
  申请人：AMGEN INC

  公开号：WO2015051043A1

  公开（公告）日：2015-04-09

  The present invention provides compounds of Formula (Ia), and pharmaceutically acceptable salts thereof. The compounds are useful as inhibitors of voltage-gated sodium channels, in particular Nav 1.7. (Ia); as described in the specification. The compounds are useful for the treatment of diseases treatable by inhibition of sodium channels such as pain disorders. Also provided are pharmaceutical compositions containing compounds of the present invention, as well as intermediates and processes useful for making the compounds.

  本发明提供了化合物(Ia)及其药用可接受的盐。这些化合物可用作电压门控钠通道的抑制剂，特别是Nav 1.7。（Ia）；如规范中所述。这些化合物可用于治疗通过抑制钠通道可治疗的疾病，如疼痛性疾病。还提供了含有本发明化合物的药物组合物，以及用于制备这些化合物的中间体和工艺。
• [EN] P2X3 MODULATORS<br/>[FR] MODULATEURS DE P2X3
  申请人：BELLUS HEALTH COUGH INC

  公开号：WO2021161105A1

  公开（公告）日：2021-08-19

  Provided herein are P2X3 modulators and methods of utilizing P2X3 modulators in the treatment of diseases, disorders, or conditions. Also described herein are pharmaceutical compositions containing such compounds.

  本文提供了P2X3调节剂及其在治疗疾病、紊乱或症状中的应用方法。同时还描述了含有这些化合物的药物组合物。