3-溴-4-氟苯乙腈 | 501420-63-9

• 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-4-氟苯乙腈
• 英文名称: (3-bromo-4-fluorophenyl)acetonitrile
• 英文别名: 2-(3-bromo-4-fluorophenyl)acetonitrile
• CAS: 501420-63-9
• 化学式: C₈H₅BrFN
• mdl: MFCD08458154
• 分子量: 214.037
• InChiKey: ORKCKZRBHXMWBO-UHFFFAOYSA-N

物化性质

• 沸点：
  287.3±25.0℃ (760 Torr)
• 密度：
  1.573±0.06 g/cm3 (20 ºC 760 Torr)
• 闪点：
  127.6±23.2℃

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  6.1
• 海关编码：
  2926909090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  室温和干燥环境

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(3-Bromo-4-fluorophenyl)acetonitrile
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-(3-Bromo-4-fluorophenyl)acetonitrile
CAS number: 501420-63-9

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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, refrigerated.
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: C8H5BrFN
Molecular weight: 214

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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：

  3-溴-4-氟苯乙腈 在 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 2-(3-bromo-4-fluorophenyl)ethanamine
  参考文献：
  名称：

  [EN] SUBSTITUTED PYRAZINO[2,1-A]ISOQUINOLINE DERIVATIVES FOR THE TREATMENT OF CNS DISORDERS
  [FR] DÉRIVÉS DE PYRAZINO[2,1-A]ISOQUINOLINE POUR LE TRAITEMENT DES TROUBLES DU SNC

  摘要：

  本发明涉及一种化合物，其化学式为（I），其中R1/R2分别独立地为氢或卤素；L为键，-NH-，-C（O）NH-，-NHC（O）-或NHC（O）NH-；R为氢，低碳链烷基，环烷基，苄基，苯基或五元或六元杂环芳基，其中苯基和杂环芳基可以选择地被一个或两个取代基所取代，所述取代基选自卤素，低碳链烷基，低碳链烷氧基，被卤素取代的低碳链烷基，被卤素取代的低碳链烷氧基，环烷基或二低碳链氨基；如果L为键，则R为卤素。或其药学上适宜的酸盐，所有外消旋混合物，它们对应的对映体和/或光学异构体。化合物的化学式（I）对痕量胺相关受体（TAARs）有很好的亲和力，特别是对TAAR1，可用于治疗抑郁症、焦虑症、躁郁症、注意力缺陷多动障碍（ADHD）、与压力相关的疾病、精神疾病如精神分裂症、神经系统疾病如帕金森病、神经退行性疾病如阿尔茨海默病、癫痫、偏头痛、高血压、物质滥用和代谢性疾病如进食障碍、糖尿病、糖尿病并发症、肥胖、脂质代谢异常、能量消耗和吸收异常、体温稳态异常、睡眠和昼夜节律异常以及心血管疾病。

  公开号：

  WO2016030306A1
• 作为产物：
  描述：

  3-溴-4-氟苯甲醇 在 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 生成 3-溴-4-氟苯乙腈
  参考文献：
  名称：

  [EN] TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY
  [FR] DÉRIVÉS DE TRIAZOLE ET D'IMIDAZOLE DESTINÉS À ÊTRE UTILISÉS EN TANT QU'AGONISTES DE TGR5 DANS LE TRAITEMENT DU DIABÈTE ET DE L'OBÉSITÉ

  摘要：

  本发明包括结构式I的TGR5激动剂，其中X、R1、R2和R5在此处定义，以及它们的N-氧化物和其药学上可接受的盐。该发明还包括包含这些化合物、N-氧化物和/或其药学上可接受的盐的组合物。该发明还包括利用这些化合物和组合物治疗TGR5是介质或涉及的疾病。该发明还包括利用这些化合物制造药物，特别是用于治疗TGR5是介质或涉及的疾病。

  公开号：

  WO2010093845A1

文献信息

• [EN] TGR5 AGONISTS<br/>[FR] AGONISTES DE TGR5
  申请人：EXELIXIS INC

  公开号：WO2011071565A1

  公开（公告）日：2011-06-16

  TGR5 agonists of structural formula VIII(Q), wherein X, R1, R2, and R5 are defined in the specification, pharmaceutically acceptable salts thereof, compositions thereof, and use of the compounds and compositions for treating diseases. The invention also comprises use of the compounds in and for the manufacture of medicaments, particularly for treating diseases.

  TGR5激动剂的结构式VIII(Q)，其中X、R1、R2和R5在规范中定义，其药用盐、组合物以及用于治疗疾病的化合物和组合物的使用。该发明还包括在制药品中使用这些化合物以及用于制造药物，特别是用于治疗疾病。
• ARYLQUINAZOLINES
  申请人：MERCK PATENT GMBH

  公开号：US20160083401A1

  公开（公告）日：2016-03-24

  The invention relates to novel compounds of the formula (I) which can be used for the inhibition of serine-threonine protein kinases and for the sensitisation of cancer cells to anticancer agents and/or ionising radiation.

  这项发明涉及公式（I）的新化合物，可用于抑制丝氨酸-苏氨酸蛋白激酶，并使癌细胞对抗癌药物和/或电离辐射敏感化。
• 아릴퀴나졸린
  申请人：MERCK PATENT GMBH 메르크 파텐트 게엠베하(519980656531)

  公开号：KR20160006231A

  公开（公告）日：2016-01-18

  본 발명은 세린/트레오닌 단백질 키나아제의 저해 및 암세포의 항암제 및/또는 전리방사선 조사에 대한 감작에 사용될 수 있는 식 (I) 의 신규한 화합물에 관한 것이다.

  这项发明涉及一种新的化合物（I），可用于抑制丝氨酸/苏氨酸蛋白激酶的活性，并用于抗癌剂和/或对癌细胞的放射疗法的感受性。
• [EN] PYRAZOLE DERIVATIVES AS 5-LO INHIBITORS<br/>[FR] DÉRIVÉS DE PYRAZOLE COMME INHIBITEURS DE 5-LO
  申请人：PFIZER

  公开号：WO2009069044A1

  公开（公告）日：2009-06-04

  The invention relates to compounds of formula (I) processes for their preparation, their use as 5-lipoxygenase inhibitors and pharmaceutical compositions containing the same.

  该发明涉及式（I）化合物，其制备方法，其作为5-脂氧化酶抑制剂的用途以及含有该化合物的药物组合物。
• Chiral Bidentate Boryl Ligand Enabled Iridium-Catalyzed Enantioselective C(sp³)–H Borylation of Cyclopropanes
  作者：Yongjia Shi、Qian Gao、Senmiao Xu

  DOI：10.1021/jacs.9b04549

  日期：2019.7.10

  We herein report an Ir-catalyzed enantioselective C(sp3)-H borylation of cyclopropanecarboxamides using a chiral bidentate boryl ligand for the first time. A variety of substrates with α-quaternary carbon centers could be compatible in this reaction to provide β-borylated products with good to excellent enantioselectivities. We have also demonstrated that the borylated products can be used as versatile

  我们在此报告了首次使用手性双齿硼酸配体对环丙烷甲酰胺进行 Ir 催化的对映选择性 C(sp3)-H 硼酸化。具有 α-季碳中心的多种底物可以在该反应中相容，以提供具有良好至优异对映选择性的 β-硼酸化产物。我们还证明，硼酸化产物可用作多功能前体，参与 CB 键的立体有择转化，包括合成生物活性化合物 Levomilnacipran。