2-(苄氧基)-4-溴-1-甲基苯 | 1114808-93-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-(苄氧基)-4-溴-1-甲基苯
• 中文别名: 2-苄氧基-4-溴甲苯
• 英文名称: 2-benzyloxy-4-bromotoluene
• 英文别名: 2-(benzyloxy)-4-bromo-1-methylbenzene；4-bromo-1-methyl-2-phenylmethoxybenzene
• CAS: 1114808-93-3
• 化学式: C₁₄H₁₃BrO
• 分子量: 277.161
• InChiKey: NZTWVEOFPMJZJK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2909309090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Benzyloxy-4-bromotoluene
Synonyms: 2-Benzyloxy-4-bromo-1-methylbenzene

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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-4-bromotoluene
CAS number: 1114808-93-3

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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: C14H13BrO
Molecular weight: 277.2

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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, 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：

  2-(苄氧基)-4-溴-1-甲基苯 在 5%-palladium/activated carbon 、 氢气 、 叔丁基锂 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 12.5h， 生成 5-乙基-2-甲基-苯酚
  参考文献：
  名称：

  [EN] 2,5-DIALKYL-4-H/HALO/ETHER-PHENOL COMPOUNDS
  [FR] COMPOSÉS 2,5-DIALKYL-4-H/HALO/ÉTHER-PHÉNOL

  摘要：

  本公开提供了对神经系统疾病如抽搐和震颤有用的酚类化合物，其结构如下式（I）：其中R2、R4、R5和R6如详细描述中所定义；包括至少一种该化合物的药物组合物；以及治疗神经系统疾病的方法。

  公开号：

  WO2016190871A1
• 作为产物：
  描述：

  5-溴-2-甲基苯酚 、 溴甲苯 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以96 %的产率得到2-(苄氧基)-4-溴-1-甲基苯
  参考文献：
  名称：

  四环类萜的简易合成和首次抗真菌探索：(+)-Aureol、(−)-Pelorol 及其类似物

  摘要：

  作为一种重要的生物活性分子骨架，杜马烷类萜引起了药理学家和化学家的广泛关注。受构象限制在发现新型药物先导物中预先验证的成功的启发，通过 10 和 8 从廉价的起始材料 (-)-香紫苏醇合成了两种不同的四环二甲基苯萜类化合物 (-)-pelorol 和 (+)-aureol。总产率分别为 5.6% 和 5.4%。温和的条件、操作设施和可扩展性不仅使天然产物本身及其模拟物的合成和生物探索成为可能。首次农化探索表明(−)-pelorol和(+)-aureol对立枯丝核菌具有良好的抗真菌活性，EC 50值分别为7.7和6.9 μM。这表明四环二甲基亚萜类化合物是发现抗真菌先导化合物的有价值的模型。

  DOI：

  10.1021/acs.jnatprod.4c00037
• 作为试剂：
  描述：

  香芹酚 在 磺酰氯 、 2-(苄氧基)-4-溴-1-甲基苯 作用下， 以 溶剂黄146 为溶剂， 反应 1.0h， 生成 5-氯香芹酚
  参考文献：
  名称：

  2,5-DIALKYL-4-H/HALO/ETHER-PHENOL COMPOUNDS

  摘要：

  本公开提供用于治疗诸如惊厥和震颤等神经学状况的酚类化合物，其具有公式（I）的结构： 其中R2、R4和R5如详细描述中定义；包含至少一种该化合物的药物组合物；以及用于治疗神经学状况的方法。

  公开号：

  US20150148430A1

文献信息

• Palladium(II)-Catalyzed Synthesis of the Formylcarbazole Alkaloids Murrayaline A-C, 7-Methoxymukonal, and 7-Methoxy-<i>O</i>-methylmukonal
  作者：Ronny Hesse、Micha P. Krahl、Anne Jäger、Olga Kataeva、Arndt W. Schmidt、Hans-Joachim Knölker

  DOI：10.1002/ejoc.201402201

  日期：2014.7

  We describe the synthesis of the naturally occurring 2,7-dioxygenated formylcarbazole alkaloids 7-methoxymukonal, 7-methoxy-O-methylmukonal, and the murrayalines A–C. The carbazole framework was constructed by a Buchwald–Hartwig amination and a subsequent palladium(II)-catalyzed oxidative cyclization.

  我们描述了天然存在的 2,7-双氧合甲酰咔唑生物碱 7-甲氧基 mukonal、7-甲氧基-O-methylmukonal 和 murrayalines A-C 的合成。咔唑骨架是通过 Buchwald-Hartwig 胺化和随后的钯（II）催化氧化环化构建的。
• TRIPEPTIDE EPOXY KETONE PROTEASE INHIBITORS
  申请人：Onyx Therapeutics, Inc.

  公开号：US20140336106A1

  公开（公告）日：2014-11-13

  Provided herein are tripeptide epoxy ketone protease inhibitors, methods of their preparation, related pharmaceutical compositions, and methods of using the same. For example, provided herein are compounds of Formula (X): and pharmaceutically acceptable salts and compositions including the same. The compounds and compositions provided herein may be used, for example, in the treatment of diseases including inflammation and neurodegenerative disease.

  本文提供了三肽环氧酮蛋白酶抑制剂及其制备方法、相关药物组合物和使用方法。例如，本文提供了式（X）的化合物及其药物可接受的盐和组合物。本文提供的化合物和组合物可以用于治疗包括炎症和神经退行性疾病在内的疾病。
• Tripeptide epoxy ketone protease inhibitors
  申请人：Onyx Therapeutics, Inc.

  公开号：US09434761B2

  公开（公告）日：2016-09-06

  Provided herein are tripeptide epoxy ketone protease inhibitors, methods of their preparation, related pharmaceutical compositions, and methods of using the same. For example, provided herein are compounds of Formula (X): and pharmaceutically acceptable salts and compositions including the same. The compounds and compositions provided herein may be used, for example, in the treatment of diseases including inflammation and neurodegenerative disease.

  本文提供了三肽环氧酮蛋白酶抑制剂，其制备方法，相关药物组合物及其使用方法。例如，本文提供了X式化合物及其药学上可接受的盐和组合物。本文提供的化合物和组合物可用于治疗炎症和神经退行性疾病等疾病。
• Diastereoselective Intramolecular Heck Reaction Assisted by an Acetate Group: Synthesis of the Decahydrobenzofluorene Derivative Dasyscyphin E
  作者：Fermín Jiménez、Antonio Fernández、Ettahir Boulifa、Ahmed Ibn Mansour、Ramón Alvarez-Manzaneda、Rachid Chahboun、Enrique Alvarez-Manzaneda

  DOI：10.1021/acs.joc.7b01551

  日期：2017.9.15

  The first synthesis of antifungal sesquiterpene quinol dasyscyphin E was achieved starting from trans-communic acid. The process described involves the first diastereoselective synthesis of this type of compound by cyclization of an aryl bicyclosesquiterpene. The acid was efficiently transformed into a sesquiterpene synthon, which was converted into the corresponding bromoaryl sesquiterpene. The key

  抗真菌倍半萜烯喹啉dasyscyphin E的第一个合成是从反式-交流酸开始的。所描述的方法涉及通过芳基双环倍半萜烯的环化来进行这种类型化合物的第一次非对映选择性合成。该酸被有效地转化为倍半萜烯合成子，后者被转化为相应的溴芳基倍半萜烯。合成序列的关键步骤是后者在Heck反应条件下的环化，产生具有完全非对映选择性的目标化合物的四环骨架。乙酸酯基团的参与对于Heck反应的过程和该方法的立体选择性都是决定性的。
• [EN] FLASH AND GLOW 1,2-DIOXETANES<br/>[FR] 1,2-DIOXÉTANES INCANDESCENTS ET LUMINESCENTS
  申请人：LIFE TECHNOLOGIES CORP

  公开号：WO2012151142A3

  公开（公告）日：2013-01-10

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