3-溴-2-甲基苯甲腈 | 52780-15-1

• 物质功能分类: 有机原料 - 腈类化合物
• 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-2-甲基苯甲腈
• 中文别名: 3-溴-2-甲基苯腈
• 英文名称: 3'-bromo-2'-methylbenzonitrile
• 英文别名: 2-methyl-3-bromobenzonitrile；3-Bromo-2-methylbenzonitrile
• CAS: 52780-15-1
• 化学式: C₈H₆BrN
• mdl: MFCD09025665
• 分子量: 196.046
• InChiKey: VJMRAGHVKBZNAF-UHFFFAOYSA-N

物化性质

• 熔点：
  44-45 °C
• 沸点：
  247.5±20.0 °C(Predicted)
• 密度：
  1.51±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  10
• 可旋转键数：
  0
• 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：
  1

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2926909090
• 危险性防范说明：
  P301+P312
• 危险性描述：
  H302
• 储存条件：
  室温且干燥环境中使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromo-2-methylbenzonitrile
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-2-methylbenzonitrile
CAS number: 52780-15-1

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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: C8H6BrN
Molecular weight: 196.0

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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 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-2-甲基苯甲腈 在 四(三苯基膦)钯 、 [Au(2,6-bis(diisopropylphenyl)imidazol-2-ylidene)]SbF₆ 、 二异丁基氢化铝 、 sodium carbonate 、 caesium carbonate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 水 为溶剂， 反应 0.5h， 生成 4,5-dimethylphenanthrene
  参考文献：
  名称：

  金催化抗衡阴离子的工业视角：就“配体效应”而言被低估了

  摘要：

  的各种公知的试验反应，代表金催化中的关键反应性模式的转换中，通过GC分析11 H NMR。这项研究的重点是建立一种战略方法，以期在催化剂优化过程中考虑配体影响和抗衡阴离子的影响，包括从工业角度出发。这项研究显示了抗衡阴离子的优势，这一优势迄今为止在大多数常规筛选中都被忽略。此外，剧烈的底物依赖性变得明显，即使底物的微小变化也已经可以强烈影响催化活性并改变最佳的抗衡阴离子或配体。基于收集的数据，提出了一种有效筛选特定底物的战略概念，该概念可作为均相金催化中催化剂优化的重要指导。

  DOI：

  10.1002/adsc.201800233
• 作为产物：
  描述：

  3-溴-2-甲基苯(甲)酰氯 在 ammonium hydroxide 、 氯化亚砜 作用下， 以 乙腈 为溶剂， 生成 3-溴-2-甲基苯甲腈
  参考文献：
  名称：

  AB928，一个双A的可扩展的和实用的合成发展2A / A 2B受体拮抗剂

  摘要：

  AB928是A 2a和A 2b受体的有效且选择性的双重拮抗剂，目前正在临床试验中。在这里，我们报告AB928的两种可扩展且实用的合成技术的发展。第一代合成用于成功获得具有优异收率和纯度的AB928，以支持我们的临床前和初始临床研究。最近，我们开发了AB928的第二代合成，其特征在于无钯协议可访问3-（2-氨基-6-氯嘧啶-4-基）-2-甲基苄腈，AB928合成中的关键中间体。新方法具有可扩展性，实用性，并且更具成本效益。

  DOI：

  10.1021/acs.oprd.0c00124

文献信息

• Steroid receptor modulator compounds and methods
  申请人：Ligand Pharmaceuticals Incorporated

  公开号：US05696127A1

  公开（公告）日：1997-12-09

  Non-steroidal compounds which are high affinity, high selectivity modulators for steroid receptors are disclosed. Also disclosed are pharmaceutical compositions incorporating such compounds, methods for employing the disclosed compounds and compositions for treating patients requiring steroid receptor agonist or antagonist therapy, intermediates useful in the preparation of the compounds and processes for the preparation of the steroid receptor modulator compounds.

  披露了对类固醇受体具有高亲和力、高选择性调节剂的非类固醇化合物。还披露了包含这些化合物的药物组合物、使用所披露的化合物和组合物治疗需要类固醇受体激动剂或拮抗剂治疗的患者的方法，以及在制备这些化合物中有用的中间体和制备类固醇受体调节剂化合物的过程。
• [EN] INTRACELLULAR RECEPTOR MODULATOR COMPOUNDS AND METHODS<br/>[FR] COMPOSÉS MODULATEURS DE RÉCEPTEURS INTRACELLULAIRES ET PROCÉDÉS DE PRODUCTION ET D'UTILISATION DE CEUX-CI
  申请人：LIGAND PHARM INC

  公开号：WO2006019716A1

  公开（公告）日：2006-02-23

  This invention relates to compounds of Formula I, II or III with the definitions of R1-R10 according to claim 1 that bind to intracellular receptors and/or modulate activity of intracellular receptors, and to methods for making and using such compounds.

  这项发明涉及具有根据权利要求1中R1-R10的定义的化合物I、II或III，这些化合物与细胞内受体结合和/或调节细胞内受体活性，并涉及制备和使用这类化合物的方法。
• [EN] BORON-CONTAINING SMALL MOLECULES AS ANTIPROTOZOAL AGENTS<br/>[FR] PETITES MOLÉCULES CONTENANT DU BORE EN TANT QU'AGENTS ANTI-PROTOZOAIRES
  申请人：ANACOR PHARMACEUTICALS INC

  公开号：WO2011022337A1

  公开（公告）日：2011-02-24

  This invention provides novel compounds of the following formula useful for treating protozoal infections, pharmaceutical compositions containing such compounds, as well as combinations of these compounds with at least one additional therapeutically effective agent.

  这项发明提供了以下公式的新化合物，用于治疗原虫感染，包含这些化合物的药物组合物，以及这些化合物与至少一种额外治疗有效药剂的组合。
• Tricyclic steroid receptor modulator compounds and methods
  申请人：Ligand Pharmaceuticals Incorporated

  公开号：US05696130A1

  公开（公告）日：1997-12-09

  Non-steroidal compounds which are high affinity, high selectivity modulators for steroid receptors are disclosed. Also disclosed are pharmaceutical compositions incorporating such compounds, methods for employing the disclosed compounds and compositions for treating patients requiring steroid receptor agonist or antagonist therapy, intermediates useful in the preparation of the compounds and processes for the preparation of the steroid receptor modulator compounds.

  披露了对类固醇受体具有高亲和力、高选择性调节剂的非类固醇化合物。还披露了包含这些化合物的药物组合物、使用所披露的化合物和组合物治疗需要类固醇受体激动剂或拮抗剂治疗的患者的方法，以及在制备这些化合物中有用的中间体和制备类固醇受体调节剂化合物的过程。
• Aroyl-substituted phenylacetic acid derivatives
  申请人：Janssen Pharmaceutica N.V.

  公开号：US04035376A1

  公开（公告）日：1977-07-12

  Compounds of the class of aroyl-substituted phenylacetic acids and corresponding esters, amides and hydroxamic acids, useful as anti-inflammatory agents and certain novel precursors therefor.

  芳酰基取代苯乙酸及其相应的酯、酰胺和羟肟酸类化合物，可用作抗炎药物和某些新颖前体。