816-39-7

• 常用中文名：1,3-二溴丙酮
• 常用英文名：1,3-Dibromo-2-propanone
• CAS号：816-39-7
• 分子式：C₃H₄Br₂O
• 分子量：215.87100
• 相关类别： 香精与香料 合成香料 酮类香料 芳香族酮
• 发布时间：2018-04-17 08:00:00
• 更新时间：2024-01-02 17:40:54

• 有机合成中间体

名称

• 中文名: 1,3-二溴丙酮
• 英文名: 1,3-Dibromoacetone
• 中文别名: 1,3-二溴-2-丙酮; 1,3-二溴乙酮
• 英文别名: 1,3-dibromopropan-2-one; EINECS 212-430-8; MFCD00013540

物化性质

• 密度: 2.125 g/cm3
• 沸点: 95 °C (20 mmHg)
• 熔点: 65℃
• 分子式: C₃H₄Br₂O
• 分子量: 215.87100
• 闪点: 97-98°C/21mm
• 精确质量: 213.86300
• PSA: 17.07000
• LogP: 1.34530
• 外观性状: 黄色至暗棕色液体
• 折射率: 1.5470
• 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 酸接触

• 分子结构:

  1、 摩尔折射率：31.44

  2、 摩尔体积（cm³/mol）：101.5

  3、 等张比容（90.2K）：260.8

  4、 表面张力（dyne/cm）：43.5

  5、 介电常数：

  6、 偶极距（10^-24cm³）：

  7、 极化率：12.46

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.5

  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:2

  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:46.8

  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：未确定

  2. 密度（g/mL,25/4℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC, 20 mmHg）：95 °C

  7. 折射率：1.5470

  8. 闪点（ºC 21mmHg）：97-98°C

  9. 比旋光度（º）：未确定

  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: 1 3-Dibromo-2-Propanone Material Safety Data Sheet Synonym: None CAS: 816-39-7 Section 1 - Chemical Product MSDS Name:1 3-Dibromo-2-Propanone Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 816-39-7 2-Propanone, 1,3-Dibromo- ca 100 212-430-8 Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. The toxicological properties of this material have not been fully investigated. Skin: May cause skin irritation. The toxicological properties of this material have not been fully investigated. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. 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. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Ingestion: Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated. Extinguishing Media: Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: 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# 816-39-7: 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: clear almost colorless Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 95 deg C @ 20.00mm Hg 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: C3H4Br2O Molecular Weight: 215.87 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, excess heat, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen bromide, bromine fumes. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 816-39-7 unlisted. LD50/LC50: Not available. Carcinogenicity: 2-Propanone, 1,3-Dibromo- - Not listed by ACGIH, IARC, or NTP. 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: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 816-39-7: No information available. Canada CAS# 816-39-7 is listed on Canada's NDSL List. CAS# 816-39-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 816-39-7 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

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

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S37/39-S26
• 危险品运输编码: 2927
• 海关编码: 2914700090

合成路线

制备

1,3-二溴丙酮的合成有丙酮法和丙三醇法。 （1）丙酮直接溴化而得1,3-二溴丙酮。在2L烧瓶中,加入99.0g(1.71mol)丙酮、98.2g(1.64mol)乙酸和400g水;搅拌下,再通过滴液漏斗加入475g(2.97mol)溴,通过调节漏斗中的压力来控制溴滴加速度。反应温
度60℃,加料时间约10h。冷却混合液至室温,48h后分出下层液,用MgSO4干燥,减压蒸馏,得97.6g(30.4%)1,3-二溴丙酮。须注意的是处理水层时要特别小心,因其中溶有HBr。 （2）由丙三醇经溴化、氧化而得1,3-二溴丙酮。
将1000g(10.8mol)丙三醇、25g(1.0mol)红磷和1869g(23.4mol)溴加入烧瓶中,反应即得1,3-二溴丙醇,产率59%。然后加入重铬酸钾和硫酸进行氧化反应,得到1,3-二溴丙酮,产率67%。此过程最大的优点是异构体少,而丙酮直接溴化不可避免地会遇到生成异构体的问题。

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%