3-溴-4-氰基苯甲酸乙酯 | 362527-61-5

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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-氰基苯甲酸乙酯
• 英文名称: ethyl 3-bromo-4-cyanobenzoate
• CAS: 362527-61-5
• 化学式: C₁₀H₈BrNO₂
• 分子量: 254.083
• InChiKey: SVBBQSMUEOIQDZ-UHFFFAOYSA-N

物化性质

• 沸点：
  360.6±32.0 °C(Predicted)
• 密度：
  1.53±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2926909090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 3-bromo-4-cyanobenzoate
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: Ethyl 3-bromo-4-cyanobenzoate
CAS number: 362527-61-5

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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: C10H8BrNO2
Molecular weight: 254.1

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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-4-氰基苯甲酸乙酯 在 LiOH 作用下， 以 甲醇 、 水 为溶剂， 生成 3-溴-4-氰基苯甲酸
  参考文献：
  名称：

  Substituted phenyl farnesyltransferase inhibitors

  摘要：

  式(I)的化合物或其药学上可接受的盐，抑制法尼基转移酶。公开了制备这些化合物的方法，含有这些化合物的药物组合物，以及使用这些化合物进行治疗的方法。

  公开号：

  US20020019527A1
• 作为产物：
  描述：

  4-氨基-3-溴苯甲酸乙酯 在 亚硝酸特丁酯 、 三氟化硼乙醚 、 氰化钠 、 氰化亚铜 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 5.5h， 以76%的产率得到3-溴-4-氰基苯甲酸乙酯
  参考文献：
  名称：

  Amino-5,5-diphenylimidazolone derivatives for the inhibition of beta-secretase

  摘要：

  本发明提供了一种I式化合物及其用于治疗、预防或改善患有β-淀粉样蛋白沉积或患者体内β-淀粉样蛋白水平升高的疾病或紊乱的用途。

  公开号：

  US20050282825A1

文献信息

• [EN] TROPANE COMPOUNDS<br/>[FR] COMPOSÉS DE TROPANE
  申请人：EXELIXIS INC

  公开号：WO2009055077A1

  公开（公告）日：2009-04-30

  A compound according to Formula I or II: (I) or (II) wherein R1, R1b, R2, L1, and L2 and L2b are as defined in the specification, pharmaceutical compositions thereof, and methods of use thereof.

  根据公式I或II的化合物：（I）或（II），其中R1、R1b、R2、L1和L2以及L2b的定义如规范中所述，以及其药物组合物和使用方法。
• [EN] FURANE DERIVATIVES AS INHIBITORS OF ATAD2<br/>[FR] DÉRIVÉS DE FURANE UTILISÉS EN TANT QU'INHIBITEURS D'ATAD2
  申请人：BAYER PHARMA AG

  公开号：WO2017093272A1

  公开（公告）日：2017-06-08

  The invention relates to fur an e derivatives of formula (I) as inhibitors of ATAD2, a process for their preparation and use thereof.

  这项发明涉及到公式(I)的毛皮衍生物作为ATAD2的抑制剂，以及它们的制备过程和使用方法。
• Hydrogen Atom Transfer‐Mediated Cyclisations of Nitriles
  作者：Oliver J. Turner、John A. Murphy、David J. Hirst、Eric P. A. Talbot

  DOI：10.1002/chem.201805236

  日期：2018.12.12

  Hydrogen atom transfer‐mediated intramolecular C−C coupling reactions between alkenes and nitriles, using PhSiH3 and catalytic Fe(acac)3, are described. This introduces a new strategic bond disconnection for ring‐closing reactions, forming ketones via imine intermediates. Of note is the scope of the reaction, including formation of sterically hindered ketones, spirocycles and fused cyclic systems.

  描述了使用PhSiH 3和催化Fe（acac）3的氢原子转移介导的烯烃与腈之间的分子内C-C偶联反应。这为闭环反应引入了新的战略性键断开连接，可通过亚胺中间体形成酮。值得注意的是反应的范围，包括空间位阻的酮，螺环和稠合的环状体系的形成。
• [EN] ANTIMICROBIAL COMPOSITIONS, METHODS OF USE, AND METHODS OF TREATMENT OF INFECTIONS<br/>[FR] COMPOSITIONS ANTIMICROBIENNES, LEURS MÉTHODES D'UTILISATION, ET MÉTHODES DE TRAITEMENT D'INFECTIONS
  申请人：UNIV SOUTH FLORIDA

  公开号：WO2016191412A1

  公开（公告）日：2016-12-01

  The present disclosure provides compositions including a compound (e.g., compounds A-D), pharmaceutical compositions including the compound, methods of treatment of a condition (e.g., an infection) or disease, methods of treatment using compositions or pharmaceutical compositions, and the like.

  本公开提供包括化合物（例如，化合物A-D）的组合物、包括该化合物的药物组合物、治疗疾病或疾病的方法、使用组合物或药物组合物的治疗方法等。
• Aryldifluoromethylphosphonic acids for treatment of diabetes
  申请人：——

  公开号：US20040176330A1

  公开（公告）日：2004-09-09

  The invention encompasses the novel class of compounds represented by the formula below, which are inhibitors of the PTP-1B enzyme. 1 The invention also encompasses pharmaceutical compositions which include the compounds shown above and methods of treating or preventing PTP-1B mediated diseases, including diabetes.

  本发明涵盖了以下公式所代表的新型化合物类别，这些化合物是PTP-1B酶的抑制剂。此外，本发明还涵盖了包括上述化合物的药物组合物以及治疗或预防PTP-1B介导的疾病，包括糖尿病的方法。