814-75-5

• 常用中文名：3-溴-2-丁酮
• 常用英文名：3-Bromo-2-butanone
• CAS号：814-75-5
• 分子式：C₄H₇BrO
• 分子量：151.002
• 相关类别： 化学试剂 有机试剂 脂肪酮(含烯醇)
• 发布时间：2018-03-31 08:00:00
• 更新时间：2025-08-25 08:06:23
• 【用途一】
  医药中间体。

名称

• 中文名: 3-溴-2-丁酮
• 英文名: 3-Bromo-2-butanone
• 中文别名: 3-溴丁酮
• 英文别名: 2-Butanone, 3-bromo-; EINECS 212-404-6; MFCD00013538; 3-bromobutan-2-one; 3-Bromo-2-butanone

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 141.5±13.0 °C at 760 mmHg
• 分子式: C₄H₇BrO
• 分子量: 151.002
• 闪点: 62.4±7.2 °C
• 精确质量: 149.968018
• PSA: 17.07000
• LogP: 0.89
• 外观性状: 透明淡黄色至棕色液体
• 蒸汽压: 5.8±0.3 mmHg at 25°C
• 折射率: 1.450
• 储存条件:

  保持容器密封，储存在阴凉，干燥的地方

• 稳定性:

  常温常压下稳定，避免氧化物接触

• 分子结构:

  1、 摩尔折射率：28.30

  2、 摩尔体积（cm³/mol）：105.2

  3、 等张比容（90.2K）：245.8

  4、 表面张力（dyne/cm）：29.7

  5、 介电常数：

  6、 偶极距（10^-24cm³）：

  7、 极化率：11.21
• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.1

  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:1

  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:6

  8.表面电荷:0

  9.复杂度:60.6

  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:1

  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：未确定

  2. 密度（g/mL,25/4℃）：1.438

  3. 相对密度（20℃，4℃）：1.441¹⁸

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：87¹⁵⁰

  6. 沸点（ºC, 1.46kPa）：36 °C

  7. 折射率：1.458-1.46

  8. 闪点（ºC）：>100°C

  9.常温折射率（n²⁰）：1.4571¹⁸

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定

MSDS

Name: 3-Bromo-2-butanone 95% (gc) Material Safety Data Sheet Synonym: CAS: 814-75-5 Section 1 - Chemical Product MSDS Name:3-Bromo-2-butanone 95% (gc) Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 814-75-5 3-Bromo-2-butanone 95 212-404-6 Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin.Lachrymator (substance which increases the flow of tears).The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: Causes eye irritation. Lachrymator (substance which increases the flow of tears). Skin: Causes skin irritation. Ingestion: The toxicological properties of this substance have not been fully investigated. Inhalation: Causes respiratory tract irritation. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Remove contaminated clothing and shoes. Ingestion: If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately. Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Notes to Physician: Section 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing Media: Use extinguishing media most appropriate for the surrounding fire. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 814-75-5: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Liquid Color: light yellow Odor: Not available. pH: Not available. Vapor Pressure: 4 mm Hg @20C Viscosity: Not available. Boiling Point: 128 deg C Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C4H7BrO Molecular Weight: 151.00 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, strong oxidants. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide, hydrogen bromide. Hazardous Polymerization: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 814-75-5: EL7005000 LD50/LC50: CAS# 814-75-5: Dermal, guinea pig: LD50 = 1 mL/kg. Not available. Carcinogenicity: 3-Bromo-2-butanone - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 814-75-5: No information available. Canada CAS# 814-75-5 is listed on Canada's NDSL List. CAS# 814-75-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 814-75-5 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 急性毒性：大鼠口经LD50：50mg/kg 生态学数据: 对水是稍微有害的，不要让未稀释或大量的产品接触地下水，水道或者污水系统，若无政府许可，勿将材料排入周围环境

安全

• 符号: GHS02, GHS05, GHS07
• 信号词: Danger
• 危害声明: H226-H302-H312-H314
• 警示性声明: P280-P305 + P351 + P338-P310
• 个人防护装备: Faceshields;full-face respirator (US);Gloves;Goggles;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
• 危害码 (欧洲): Xn: Harmful;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S36/37/39-S26
• 危险品运输编码: 1224
• RTECS号: EL7005000
• 包装等级: III
• 危险类别: 8

合成路线

制备

【方法一】
由丁酮-[2]溴化而得。将丁酮-[2]、氯酸钾和水加入反应锅中，加热到36℃，在搅拌下滴加溴，温度升至38℃，约3h加完。再继续保温搅拌1h。静置分层，取下层有机相用氯化镁和水洗涤，干燥，减压分馏，收集81-90℃（20kPa），馏分即得成品。