1-溴-3-甲基-2-丁酮

1-溴-3-甲基-2-丁酮 基本信息
CAS号 19967-55-6 分子式 C5H9BrO
分子量 165.02800 精确质量  163.98400
PSA  17.07000 LogP  1.60640

基本信息 展开↓

CAS号:
19967-55-6
分子式:
C5H9BrO
分子量:
165.02800
中文名称:
1-溴-3-甲基-2-丁酮
英文名称:
1-Bromo-3-methyl-2-butanone
中文别名:
1-溴-3-甲基-2-丁酮;
1-溴-3-甲基丁烷-2-酮
英文别名:
1-Bromo-3-methyl-2-butanone;
1-bromo-3-methylbutan-2-one
精确分子量/精确质量:
163.98400
极性分子表面积/PSA:
17.07000
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/C5H9BrO/c1-4(2)5(7)3-6/h4H,3H2,1-2H3

生产制备方法及用途展开↓

制备方法


在2L四口瓶中加入105mL(86g,1mol)3-甲基-2-丁酮和600mL无水甲醇,搅拌冷却(冰盐浴)至0~5℃。然后在搅拌下快速将160g(54.6mL,1mol)溴从滴液漏斗中加入(快加很重要,否则异构体增多),温度会升高,但不能超过10℃(否则异构体增多),然后继续在10℃搅拌至反应结束,红色完全消褪(约需45min),加300mL水(不应分层),于室温搅拌过夜(让缩酮水解完全),再加入900mL水,然后用乙醚500mL×4萃取,合并醚液,依次用10%的碳酸钾溶液200mL、水200mL×2洗涤,用无水氯化钙干燥1h,减压旋转脱溶,得145~158g粗产物(主产物∶异构体=95∶5),用V氏柱减压分馏,收集83~86℃/7.2kPa的馏分,得产品115~128g,收率69.5%~77.5%,其1- 溴物纯度95%。

合成制备方法


在2L四口瓶中加入105mL(86g,1mol)3-甲基-2-丁酮和600mL无水甲醇,搅拌冷却(冰盐浴)至0~5℃。然后在搅拌下快速将160g(54.6mL,1mol)溴从滴液漏斗中加入(快加很重要,否则异构体增多),温度会升高,但不能超过10℃(否则异构体增多),然后继续在10℃搅拌至反应结束,红色完全消褪(约需45min),加300mL水(不应分层),于室温搅拌过夜(让缩酮水解完全),再加入900mL水,然后用乙醚500mL×4萃取,合并醚液,依次用10%的碳酸钾溶液200mL、水200mL×2洗涤,用无水氯化钙干燥1h,减压旋转脱溶,得145~158g粗产物(主产物∶异构体=95∶5),用V氏柱减压分馏,收集83~86℃/7.2kPa的馏分,得产品115~128g,收率69.5%~77.5%,其1-
溴物纯度95%。

用途简介


用于有机合成。

用途


用于有机合成。

物化性质展开↓

密度:
1.355 g/cm3
沸点:
164.2ºC at 760 mmHg
闪点:
56ºC
折射率:
1.4685
蒸汽压:
1.99mmHg at 25°C
其它信息:

1.       性状:无色液体。

2.       沸点83~86℃/7.2kPa,

3.       折射率:1.4620~

安全信息展开↓

海关代码:
2914700090

合成路线查看所有的合成路线

  • 1271-66-5

    二甲基二茂钛

  • +

  • 21678-37-5

    N,N,2-三甲基丙酰胺

  • ~95%

  • 19967-55-6

    1-溴-3-甲基-2-丁酮

  • 563-80-4

    3-甲基-2-丁酮

  • ~92%

  • 2648-71-7

    3-溴-3-甲基-2-丁酮

  • +

  • 19967-55-6

    1-溴-3-甲基-2-丁酮

  • 563-80-4

    3-甲基-2-丁酮

  • ~82%

  • 19967-55-6

    1-溴-3-甲基-2-丁酮

MSDS 展开↓

  Material Safety Data Sheet

Section 1. Identification of the substance
    Product Name:      1-Bromo-3-methyl-2-butanone    
    Synonyms:

Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
    Ingredient name:        1-Bromo-3-methyl-2-butanone    
    CAS number:        19967-55-6    

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, refrigerated.
    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:        C5H9BrO    
    Molecular weight:        165.0    

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

海关数据查看详细

中国海关编码:2914700090

概述:
2914700090 其他酮及醌的卤化、磺化衍生物(包括硝化和亚硝化衍生物). 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 丙酮报明包装
摘要/Summary:
HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据


1、  摩尔折射率:32.93

2、  摩尔体积(cm3/mol):121.7

3、  等张比容(90.2K):285.6

4、  表面张力(dyne/cm):30.3

5、  极化率(10-24cm3):13.05

计算化学数据


1.疏水参数计算参考值(XlogP):1.8

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:2

5.互变异构体数量:3

6.拓扑分子极性表面积17.1

7.重原子数量:7

8.表面电荷:0

9.复杂度:68.5

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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