4-溴甲基苯甲酸叔丁酯

4-溴甲基苯甲酸叔丁酯 基本信息
CAS号 108052-76-2 分子式 C12H15BrO2
分子量 271.15000 精确质量 　270.02600
PSA 　26.30000 LogP 　3.53680
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目录
基本信息 制备方法与用途 物化性质 合成路线 MSDS 上下游

基本信息 展开↓

CAS号：
108052-76-2
3D弹球模型：
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分子式：
C12H15BrO2
分子量：
271.15000
中文名称：
4-溴甲基苯甲酸叔丁酯
英文名称：
tert-Butyl 4-(bromomethyl)benzoate
中文别名：
4-溴甲基苯甲酸叔丁酯;
对溴甲基苯甲酸叔丁酯
英文别名：
tert-Butyl 4-(bromomethyl)benzoate;
tert-butyl 4-(bromomethyl)benzoate
精确分子量/精确质量：
270.02600
极性分子表面积/PSA：
26.30000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
InChI：
InChI=1/C12H15BrO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3

生产制备方法及用途展开↓

制备方法

其制备方法是在装有搅拌器、温度计的三口瓶中加入0.56g叔丁醇、0.395g吡啶和1.75g 4-溴甲基苯甲酰氯,于10～30℃反应5h。反应结束后向反应瓶中加入10mL水,移至分液漏斗中,用乙酸乙酯萃取。萃取液合并,以稀酸洗涤并分去酸水层后减压脱溶,得0.98g 4-溴甲基苯甲酸叔丁酯,收率72.0%。

用途简介

4-溴甲基苯甲酸叔丁酯是合成杀螨剂唑螨酯的中间体。

物化性质展开↓

密度：
1.313g/cm3
沸点：
320ºC
闪点：
152.7ºC
折射率：
1.537
蒸汽压：
0.000308mmHg at 25°C

合成路线查看所有的合成路线

  • 128-08-5

    N-溴代丁二酰亚胺

  • +

  • 13756-42-8

    4-甲基苯甲酸叔丁酯

  • →

    ~98%

  • 108052-76-2

    4-溴甲基苯甲酸叔丁酯

  • 1642-81-5

    对氯甲基苯甲酸

  • →

    ~97%

  • 108052-76-2

    4-溴甲基苯甲酸叔丁酯

  • 6232-88-8

    对溴甲基苯甲酸

  • +

  • 115-11-7

    异丁烯

  • →

    ~92%

  • 108052-76-2

    4-溴甲基苯甲酸叔丁酯

  • +

  • 118507-45-2

    4-(fluoromethyl)benzoic acid

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
    Product Name:      4-Bromo methyl benzoic acid mono tert-butyl ester    
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
Section 3. Composition/information on ingredients.
    Ingredient name:        4-Bromo methyl benzoic acid mono tert-butyl ester    
    CAS number:        108052-76-2    
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.    
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.
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.
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:
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.
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:        C12H15BrO2    
    Molecular weight:        271.2    
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.
Section 11. Toxicological information
    No data.
Section 12. Ecological information
    No data.
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.
Section 14. Transportation information
    Non-harzardous for air and ground transportation.
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.

SECTION 16 - ADDITIONAL INFORMATION
N/A

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