19967-55-6

• 常用中文名：1-溴-3-甲基-2-丁酮
• 常用英文名：1-Bromo-3-methyl-2-butanone
• CAS号：19967-55-6
• 分子式：C₅H₉BrO
• 分子量：165.028
• 发布时间：2018-09-26 12:03:55
• 更新时间：2024-01-11 17:05:03

• 用于有机合成。
  

名称

• 中文名: 1-溴-3-甲基-2-丁酮
• 英文名: 1-Bromo-3-methyl-2-butanone
• 中文别名: 1-溴-3-甲基丁烷-2-酮
• 英文别名: 1-bromo-3-methylbutan-2-one; 1-Bromo-3-methyl-2-butanone; 2-Butanone, 1-bromo-3-methyl-; 1-bromo-3-methyl butan-2-one

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 164.2±13.0 °C at 760 mmHg
• 分子式: C₅H₉BrO
• 分子量: 165.028
• 闪点: 56.0±7.2 °C
• 精确质量: 163.983673
• PSA: 17.07000
• LogP: 1.42
• 外观性状: 无色至黄色液体
• 蒸汽压: 2.0±0.3 mmHg at 25°C
• 折射率: 1.453
• 储存条件: 2-8°C
• 分子结构:

  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:

  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

• 更多:

  1. 性状：无色液体。

  2. 沸点83~86℃/7.2kPa,

  3. 折射率：1.4620~

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: 1-Bromo-3-methyl-2-butanone Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:1-Bromo-3-methyl-2-butanone CAS number:19967-55-6 Section4. 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. Section5. 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. Section6. 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. Section7. 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: Section8. 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. Section9. 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 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, hydrogen bromide. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. 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. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. 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

安全

• 危害码 (欧洲): Xi
• 海关编码: 2914700090

制备

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%。

海关

海关编码	2914700090
中文概述	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
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%