3-溴-5-氟苯乙酸 | 202000-99-5

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯乙酸系列
• 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: 3-溴-5-氟苯乙酸
• 中文别名: 2-(3-溴-5-氟苯基)乙酸
• 英文名称: 2-(3-bromo-5-fluorophenyl)acetic acid
• 英文别名: (3-bromo-5-fluorophenyl)acetic acid
• CAS: 202000-99-5
• 化学式: C₈H₆BrFO₂
• 分子量: 233.037
• InChiKey: JWWAJSAOIABGKW-UHFFFAOYSA-N

物化性质

• 沸点：
  317.1±27.0 °C(Predicted)
• 密度：
  1.697

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  12
• 可旋转键数：
  2
• 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

• 危险品标志：
  Xi,Xn
• 危险类别码：
  R22
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromo-5-fluorophenylacetic 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: 3-Bromo-5-fluorophenylacetic acid
CAS number: 202000-99-5

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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: C8H6BrFO2
Molecular weight: 233

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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：

  3-溴-5-氟苯乙酸 在 sodium tetrahydroborate 、 硫酸 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 4.5h， 生成 2-(3-bromo-5-fluorophenyl)-2,2-difluoroethan-1-ol
  参考文献：
  名称：

  [EN] NOVEL SUBSTITUTED TRICYCLIC AZA-HETEROCYCLES AS SOS1 INHIBITORS
  [FR] NOUVEAUX AZA-HÉTÉROCYCLES TRICYCLIQUES SUBSTITUÉS UTILISÉS EN TANT QU'INHIBITEURS DE SOS1

  摘要：

  本申请涉及新型杂三环化合物及其类似物，它们的制造、包括它们的制药组合物，以及它们作为治疗与哺乳动物RAS（大鼠肉瘤病毒）家族蛋白相关的疾病的药物的使用。

  公开号：

  WO2022187236A1
• 作为产物：
  描述：

  1,3-二溴-5-氟苯 在 N-甲基吡咯烷酮 、 sodium hydroxide 、 sodium hydride 作用下， 反应 48.0h， 生成 3-溴-5-氟苯乙酸
  参考文献：
  名称：

  Synthesis of Dihalophenylacetic Acids Using Aromatic Nucleophilic Substitution Strategy

  摘要：

  一种简单的合成策略被开发用于二卤苯乙酸，特别是3,5-二氟苯乙酸，这是一种重要的药物中间体。通过使用乙基氰乙酸酯的阴离子对二卤氟苯进行芳香亲核取代反应，得到了乙基二卤苯氰乙酸酯。对乙基二卤苯氰乙酸酯进行基础脱羧反应，产生了目标二卤苯乙酸。

  DOI：

  10.1055/s-1997-1385
• 作为试剂：
  描述：

  2-{3-[4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]methyl}(methyl)carbamoyl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluorophenyl}acetic acid 在 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 3-溴-5-氟苯乙酸 、 氯化铵 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.08h， 生成 6-[3-(carbamoylmethyl)-5-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[(2S)-pyrrolidin-2-ylmethyl]quinoline-4-carboxamide
  参考文献：
  名称：

  [EN] SOMATOSTATIN MODULATORS AND USES THEREOF
  [FR] MODULATEURS DE LA SOMATOSTATINE ET UTILISATIONS DE CES DERNIERS

  摘要：

  本文描述了一些肽类调节剂化合物，制备这类化合物的方法，包含这类化合物的药物组合物和药物，以及利用这类化合物治疗需要调节生长抑素活性的疾病、症状或疾病的方法。

  公开号：

  WO2019023278A1

文献信息

• [EN] BORON-CONTAINING RHO KINASE INHIBITORS<br/>[FR] INHIBITEURS DE LA RHO KINASE CONTENANT DU BORE
  申请人：PERCIPIAD INC

  公开号：WO2021011873A1

  公开（公告）日：2021-01-21

  The present invention provides boron-containing isoquinoline compounds as protein kinase-modulating compounds. These compounds are useful as neuroprotective and neuro-regenerative agents for the amelioration of glaucoma and other ocular neuropathies.

  本发明提供了含硼的异喹啉化合物作为蛋白激酶调节化合物。这些化合物可用作神经保护和神经再生剂，用于改善青光眼和其他眼神经病变。
• Heterocycle-substituted 3-alkyl azetidine derivatives
  申请人：Baker K. Robert

  公开号：US20070123505A1

  公开（公告）日：2007-05-31

  Novel compounds of the structural formula (I) are antagonists and/or inverse agonists of the Cannabinoid-1 (CB1) receptor and are useful in the treatment, prevention and suppression of diseases mediated by the CB1 receptor. The compounds of the present invention are useful as centrally acting drugs in the treatment of psychosis, memory deficits, cognitive disorders, Alzheimer's disease, migraine, neuropathy, neuro-inflammatory disorders including multiple sclerosis and Guillain-Barre syndrome and the inflammatory sequelae of viral encephalitis, cerebral vascular accidents, and head trauma, anxiety disorders, stress, epilepsy, Parkinson's disease, movement disorders, and schizophrenia. The compounds are also useful for the treatment of substance abuse disorders, the treatment of obesity or eating disorders, as well as the treatment of asthma, constipation, chronic intestinal pseudo-obstruction, cirrhosis of the liver, non-alcoholic fatty liver disease (NAFLD), and non-alcoholic steatohepatitis (NASH).

  结构式（I）的新化合物是大麻素-1（CB1）受体的拮抗剂和/或逆向激动剂，并且在治疗、预防和抑制由CB1受体介导的疾病方面具有用处。本发明的化合物在治疗精神病、记忆缺陷、认知障碍、阿尔茨海默病、偏头痛、神经病、神经炎症性疾病（包括多发性硬化症和吉兰-巴雷综合征）、病毒性脑炎、脑血管意外和头部创伤的炎症后遗症、焦虑症、压力、癫痫、帕金森病、运动障碍和精神分裂症中作为中枢作用药物具有用处。这些化合物还可用于治疗物质滥用障碍、肥胖或进食障碍的治疗，以及治疗哮喘、便秘、慢性肠道假性梗阻、肝硬化、非酒精性脂肪肝病（NAFLD）和非酒精性脂肪性肝炎（NASH）。
• [EN] NOVEL THIAZOLE DERIVATIVES AND PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF<br/>[FR] NOUVEAUX DÉRIVÉS DE THIAZOLE ET SELS PHARMACEUTIQUEMENT ACCEPTABLES DE CEUX-CI
  申请人：YUNGJIN PHARMACEUTICAL CO LTD

  公开号：WO2020060112A1

  公开（公告）日：2020-03-26

  The present invention provides a novel thiazole derivative or a pharmaceutically acceptable salt thereof, and a method for preparing the same. The thiazole derivative or a pharmaceutically acceptable salt thereof according to the present invention has selective inhibitory activity against cyclin-dependent kinase (CDK) and thus can be usefully used as a preventive or therapeutic agent for various diseases associated with the CDK.

  本发明提供了一种新型噻唑衍生物或其药用可接受盐，并提供了其制备方法。根据本发明的噻唑衍生物或其药用可接受盐具有选择性抑制环依赖性激酶（CDK）的活性，因此可用作与CDK相关的各种疾病的预防或治疗剂。
• CB-1 RECEPTOR MODULATOR PHARMACEUTICAL FORMULATIONS
  申请人：Dokou Eleni

  公开号：US20100081642A1

  公开（公告）日：2010-04-01

  The present invention relates to pharmaceutical compositions that stabilize and improve the bioavailability of 3-[(1S)- 1-(1-(S)-(4-chlorophenyl)[3-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)phenyl]methyl}azetidin-3-yl)-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile. In particular, the present invention relates to pharmaceutical compositions that include 3-[(1S)-1-(1-(S)-(4-chlorophenyl)[3 -(5-oxo-4,5-dihydro- 1,3,4-oxadiazol-2-yl)phenyl]methyl}azetidin-3-yl)-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile and at least one pharmaceutical acceptable excipient, such as a mono-, di- or triglyceride.

  本发明涉及稳定并改善3-[(1S)-1-(1-(S)-(4-氯苯基)[3-(5-氧代-4,5-二氢-1,3,4-噁二唑-2-基)苯基]甲基}氮杂环己烷-3-基)-2-氟-2-甲基丙基]-5-氟苯甲腈的药物组合物。具体而言，本发明涉及包括3-[(1S)-1-(1-(S)-(4-氯苯基)[3-(5-氧代-4,5-二氢-1,3,4-噁二唑-2-基)苯基]甲基}氮杂环己烷-3-基)-2-氟-2-甲基丙基]-5-氟苯甲腈和至少一种药用可接受的赋形剂的药物组合物。
• [EN] BENZOXAZINONE DERIVATIVES ACTING AS BETA2-ADRENORECEPTOR AGONIST FOR THE TREATMENT OF RESPIRATORY DISORDERS<br/>[FR] DÉRIVÉS DE BENZOXAZINONE AGISSANT COMME AGONISTE DES RÉCEPTEURS BÊTA2-ADRÉNERGIQUES POUR LE TRAITEMENT DE TROUBLES RESPIRATOIRES
  申请人：ASTRAZENECA AB

  公开号：WO2009154557A1

  公开（公告）日：2009-12-23

  The present invention provides a compound of formula (I), wherein W, R1, R2 and R3 are as defined in the specification, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

  本发明提供了一种化合物，其化学式为（I），其中W、R1、R2和R3如规范中所定义，以及它们的制备方法，含有它们的药物组合物以及它们在治疗中的用途。