2-苯基甲氧基苯甲腈 | 74511-44-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-苯基甲氧基苯甲腈
• 中文别名: 2-(苄氧基)苄腈
• 英文名称: 2-(benzyloxy)benzonitrile
• 英文别名: 2-phenylmethoxybenzonitrile
• CAS: 74511-44-7
• 化学式: C₁₄H₁₁NO
• mdl: MFCD02257383
• 分子量: 209.247
• InChiKey: CHROPCMKBZZQJH-UHFFFAOYSA-N

物化性质

• 沸点：
  372.5±17.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2926909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(Benzyloxy)benzonitrile
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-(Benzyloxy)benzonitrile
CAS number: 74511-44-7

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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: C14H11NO
Molecular weight: 209.2

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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.

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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：

  2-苯基甲氧基苯甲腈 在 titanium(IV) isopropylate 、 palladium-carbon 盐酸 、 NaOH 、 氨 、 ammonium formate 、 caesium carbonate 、 N,N-二异丙基乙胺 、 甲胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 乙醚 、 乙醇 、 2-甲基戊烷 、 二氯甲烷 、 水 、 乙腈 为溶剂， 生成 AZD7624
  参考文献：
  名称：

  Pharmaceutical Product Comprising a P38 Kinase Inhibitor and a Second Active Ingredient

  摘要：

  该发明提供了一种制药产品、套装或组合物，包括第一活性成分N-环丙基-3-氟-4-甲基-5-[3-[[1-[2-[2-(甲氨基)乙氧基]苯基]环丙基]氨基]-2-氧代-1(2H)-吡嗪基]-苯甲酰胺或其盐，以及从以下选取的第二活性成分：非类固醇糖皮质激素受体（GR受体）激动剂；抗氧化剂；β2肾上腺素受体激动剂；CCR1拮抗剂；趋化因子拮抗剂（非CCR1）；皮质类固醇；CRTh2拮抗剂；DPI拮抗剂；组蛋白去乙酰化酶激活剂；IKK2激酶抑制剂；COX抑制剂；脂氧合酶抑制剂；白三烯受体拮抗剂；MABA化合物；MPO抑制剂；毛细血管抗药性剂；PDE4抑制剂；PPARγ激动剂；蛋白酶抑制剂；他汀类药物；前列腺素拮抗剂；扩血管剂；或者ENAC拮抗剂（上皮钠通道拮抗剂）；以及其在呼吸系统疾病治疗中的用途。

  公开号：

  US20120028941A1
• 作为产物：
  描述：

  2-苄氧基苯甲醇 在 potassium phosphate 、 甲酸铵 作用下， 以 乙腈 为溶剂， 反应 16.0h， 以79%的产率得到2-苯基甲氧基苯甲腈
  参考文献：
  名称：

  从通过聚合物催化苄醇芳基腈和伯芳基酰胺的需氧氧化合成负载的Cu（II）配合物†

  摘要：

  合成并表征了一种新的聚合物负载的Cu（II）配合物。已测试了该配合物的催化性能，可将苄醇直接转化为芳基腈。在该反应中，甲酸铵用作氮源，O 2用作氧化剂。此外，还实现了由醇的铜催化的一锅合成伯芳基酰胺。报道了溶剂，反应时间和催化剂用量对芳基腈和芳基酰胺合成的影响。该催化剂显示出优异的催化活性和可回收性。聚合物负载的Cu（II）催化剂可以很容易地通过过滤回收，并且可以重复使用5次以上，而不会明显损失其初始活性。

  DOI：

  10.1039/c4nj01457j

文献信息

• [EN] TETRASUBSTITUTED ALKENE COMPOUNDS AND THEIR USE<br/>[FR] COMPOSÉS ALCÉNIQUES TÉTRASUBSTITUÉS ET LEUR UTILISATION
  申请人：EISAI R&D MAN CO LTD

  公开号：WO2016196342A1

  公开（公告）日：2016-12-08

  Disclosed herein are compounds, or pharmaceutically acceptable salts thereof, and methods of using the compounds for treating breast cancer by administration to a subject in need thereof a therapeutically effective amount of the compounds or pharmaceutically acceptable salts thereof. The breast cancer may be an ER-positive breast cancer and/or the subject in need of treatment may express a mutant ER-α protein.

  本文披露了化合物或其药用可接受盐，并使用这些化合物治疗乳腺癌的方法，通过向需要治疗的受试者施用这些化合物或其药用可接受盐的治疗有效量。乳腺癌可能是ER阳性乳腺癌，需要治疗的受试者可能表达突变的ER-α蛋白。
• Copper- and Silver-Mediated Cyanation of Aryl Iodides Using DDQ as Cyanide Source
  作者：Kui Zheng、Peng Yu、Shuyou Chen、Fen Chen、Jiang Cheng

  DOI：10.1002/cjoc.201201140

  日期：2013.4

  A new copper and silver‐mediated cyanation of aryl iodides with DDQ as a cyanide source is achieved, providing nitriles with good yields. This new approach represents a safe method leading to aryl nitriles.

  用DDQ作为氰化物源，实现了新的铜和银介导的芳基碘化物的氰化，为腈提供了良好的收率。这种新方法代表了一种可产生芳基腈的安全方法。
• Mechanistic study on iodine-catalyzed aromatic bromination of aryl ethers by N -Bromosuccinimide
  作者：Pranab Kumar Pramanick、Zhen-Lin Hou、Bo Yao

  DOI：10.1016/j.tet.2017.10.073

  日期：2017.12

  Although iodine-catalyzed reaction has rapid advances in recent years, examples on iodine-catalyzed bromination are rare and the mechanism of these reactions remains unclear. Herein, we reported an I2-catalyzed aromatic bromination of aryl ethers by NBS and presented the details of the mechanistic study including kinetic study and the study of kinetic isotope effects. The study revealed that the reaction

  尽管近年来碘催化的反应发展迅速，但是碘催化溴化的例子很少，这些反应的机理尚不清楚。在本文中，我们报道了NBS的I 2催化的芳基醚的芳族溴化反应，并详细介绍了包括动力学研究和动力学同位素效应在内的机理研究。研究表明，该反应实际上是由诱导期形成的IBr催化的，而决定速率的步骤是在IBr辅助下消除Wheland中间体的HBr。
• Copper-catalyzed aerobic oxidative synthesis of aryl nitriles from benzylic alcohols and aqueous ammonia
  作者：Chuanzhou Tao、Feng Liu、Youmin Zhu、Weiwei Liu、Zhiling Cao

  DOI：10.1039/c3ob00002h

  日期：——

  Copper-catalyzed direct conversion of benzylic alcohols to aryl nitriles was realized using NH3(aq.) as the nitrogen source, O2 as the oxidant and TEMPO as the co-catalyst. Furthermore, copper-catalyzed one-pot synthesis of primary aryl amides from alcohols was also achieved.

  使用NH 3（aq。）作为氮源，O 2作为氧化剂和TEMPO作为助催化剂，实现了铜催化的苯甲醇直接转化为芳基腈。此外，还实现了由醇的铜催化的一锅合成伯芳基酰胺。
• Room-temperature synthesis of pharmaceutically important carboxylic acids bearing the 1,2,4-oxadiazole moiety
  作者：Marina Tarasenko、Nikolay Duderin、Tatyana Sharonova、Sergey Baykov、Anton Shetnev、Alexey V. Smirnov

  DOI：10.1016/j.tetlet.2017.08.020

  日期：2017.9

  An efficient and mild one-pot protocol has been developed for the synthesis of 1,2,4-oxadiazoles via the reaction of amidoximes with dicarboxylic acid anhydrides in a NaOH/DMSO medium. The method allows the synthesis of diversely substituted carboxylic acids bearing the 1,2,4-oxadiazole motif, – a popular building block for pharmaceutical research, in moderate to excellent yields. The reaction scope

  已经开发了一种有效且温和的一锅操作规程，用于通过a胺肟与二羧酸酐在NaOH / DMSO介质中的反应来合成1,2,4-恶二唑。该方法可以合成具有1,2,4-恶二唑基序的不同取代的羧酸，该基团是药物研究的常用组成部分，产率中等至优异。反应范围包括芳族和杂芳族酰胺肟以及五元，六元和七元酸酐。该方法的优点是证明了克级可缩放性和使用廉价的起始原料，从工艺化学的角度来看，这对于将来的工业应用至关重要。