1638-63-7

• 常用中文名：乙酰扁桃酰氯
• 常用英文名：2-Acetoxy-2-phenylacetyl chloride
• CAS号：1638-63-7
• 分子式：C₁₀H₉ClO₃
• 分子量：212.63000
• 相关类别： 化学试剂 有机试剂 脂肪酸
• 发布时间：2018-06-15 17:13:54
• 更新时间：2024-01-01 17:43:55
• 【用途一】
  医药中间体，用于半合成或全合成制取后马托品氢溴酸盐。

名称

• 中文名: 乙酰扁桃酰氯
• 英文名: (2-chloro-2-oxo-1-phenylethyl) acetate
• 中文别名: 0-乙酰基苦杏仁酸氯化物; O-乙酰氯化扁桃酸; 乙酰基扁桃酰氯; 1-(氯甲酰)苄基乙酸酯
• 英文别名: MFCD00000714; 2-chloro-2-oxo-1-phenylethyl acetate; Acetylmandelic chloride; O-Acetylmandelic acid chloride; O-ACETYLMANDELIC CHLORIDE; EINECS 216-674-6

物化性质

• 密度: 0.943 g/mL at 25 °C(lit.)
• 沸点: 125-130 °C10 mm Hg(lit.)
• 熔点: 36ºC
• 分子式: C₁₀H₉ClO₃
• 分子量: 212.63000
• 闪点: >230 °F
• 精确质量: 212.02400
• PSA: 43.37000
• LogP: 2.05620
• 外观性状: 淡黄色-无色液体,像氯一样的气味
• 蒸汽压: 0.0122mmHg at 25°C
• 折射率: n20/D 1.514(lit.)
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。远离腐蚀区。冷藏温度4ºC。

• 稳定性: 避免与不相容材料，湿空气，水接触。

  与水，碱，醇类反应。

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.4

  2.氢键供体数量:0

  3.氢键受体数量:3

  4.可旋转化学键数量:4

  5.互变异构体数量:无

  6.拓扑分子极性表面积43.4

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:221

  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：无色或浅黄色透明液体

  2. 密度（g/mL,25℃）：0.943

  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,10mmHg）：125-130

  7. 折射率(n20/D)：1.514

  8. 闪点（ºC）：112

  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（mmHg,20ºC）：未确定

  12. 饱和蒸气压（kPa,25ºC）：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: O-Acetylmandelic acid chloride 95% Material Safety Data Sheet Synonym: 1-(Chloroformyl)benzyl acetate; 2-Acetoxy-2-phenylacetyl chloride CAS: 1638-63-7 Section 1 - Chemical Product MSDS Name:O-Acetylmandelic acid chloride 95% Material Safety Data Sheet Synonym:1-(Chloroformyl)benzyl acetate; 2-Acetoxy-2-phenylacetyl chloride Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 1638-63-7 O-Acetylmandelic acid chloride 95 216-674-6 Hazard Symbols: C Risk Phrases: 34 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Causes burns.Moisture sensitive. Potential Health Effects Eye: Causes eye burns. Lachrymator (substance which increases the flow of tears). May cause chemical conjunctivitis and corneal damage. Skin: Causes skin burns. Ingestion: Causes gastrointestinal tract burns. Inhalation: Causes chemical burns to the respiratory tract. Chronic: Effects may be delayed. Section 4 - FIRST AID MEASURES Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately. Skin: In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid immediately. Wash clothing before reuse. Ingestion: If swallowed, do NOT induce vomiting. Get medical aid immediately. If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person. Inhalation: If inhaled, remove to fresh air. 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: If water is the only media available, use in flooding amounts. Do NOT get water inside containers. Cool containers with flooding quantities of water until well after fire is out. In case of fire, use carbon dioxide or dry chemical. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation. Do not get water inside containers. Section 7 - HANDLING and STORAGE Handling: Keep container tightly closed. Do not get on skin or in eyes. Do not ingest or inhale. Use with adequate ventilation. Do not allow contact with water. Discard contaminated shoes. Keep from contact with moist air and steam. Storage: Keep container closed when not in use. Corrosives area. Keep refrigerated. (Store below 4C/39F.) Store protected from moisture. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 1638-63-7: Personal Protective Equipment Eyes: Wear chemical splash goggles and face shield. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Liquid Color: clear, colorless to pale yellow Odor: chlorine-like pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 125-130 deg C @ 10 mm Hg Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: 112 deg C ( 233.60 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: .9430 g/ml Molecular Formula: CH3CO2CH(C6H5)COCl Molecular Weight: 212.63 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable at room temperature in closed containers under normal storage and handling conditions. Conditions to Avoid: Moisture, excess heat. Incompatibilities with Other Materials: Oxidizing agents, strong bases, alcohols, moisture. Hazardous Decomposition Products: Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1638-63-7 unlisted. LD50/LC50: Not available. Carcinogenicity: O-Acetylmandelic acid chloride - 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 Shipping Name: CORROSIVE LIQUID, N.O.S.* Hazard Class: 8 UN Number: 1760 Packing Group: III IMO Shipping Name: CORROSIVE LIQUID, N.O.S. Hazard Class: 8 UN Number: 1760 Packing Group: III RID/ADR Shipping Name: CORROSIVE LIQUID, N.O.S. Hazard Class: 8 UN Number: 1760 Packing group: III Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: C Risk Phrases: R 34 Causes burns. 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. 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# 1638-63-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 1638-63-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1638-63-7 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): C: Corrosive;
• 风险声明 (欧洲): R34
• 安全声明 (欧洲): S26-S27-S28-S36/37/39-S45
• 危险品运输编码: UN 3265 8/PG 2
• WGK德国: 3
• 包装等级: III
• 危险类别: 8
• 海关编码: 2915390090

制备

由扁桃酸乙酰化反应得到乙酰基扁桃酸，再经氯化而得。在干燥回流装置中，放入相当于1份扁桃酸乙酰化所得乙酰基扁桃酸(约1.29份)。再加2.38份二氯亚砜，于60 -65 ℃ 反应2.5h，反应放出产生的氯化氢及二氧化硫气体。然后升温至60 -70 ℃ ，减压回收过量的二氯亚砜。再加无水苯1.8倍量，减压共沸蒸馏，蒸出多余的二氯亚砜和乙酰氯，至蒸馏温度逐渐升至 80 ℃ ，且已无苯馏出时，再加无水苯1.2倍量，再减压蒸馏一次，至蒸馏温度逐渐升至 90 ℃ 为止。得淡黄色油状物，即乙酰扁桃酰氯。得量约为扁桃酸的1.44倍。

海关

海关编码	2915390090
中文概述	2915390090. 其他乙酸酯. 增值税率:17.0%. 退税率:13.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 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
监管条件	A.入境货物通关单 B.出境货物通关单
检验检疫	R.进口食品卫生监督检验 S.出口食品卫生监督检验 M.进口商品检验 N.出口商品检验
Summary	2915390090. esters of acetic acid. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:5.5%. General tariff:30.0%