16883-16-2

• 常用中文名：5-甲基-3-苯基-4-异唑甲酰氯
• 常用英文名：5-Methyl-3-phenylisoxazole-4-carbonyl chloride
• CAS号：16883-16-2
• 分子式：C₁₁H₈ClNO₂
• 分子量：221.64000
• 发布时间：2018-12-28 18:05:12
• 更新时间：2024-01-04 19:58:15
• 【用途一】
  用作苯唑青霉素钠中间体
  【用途二】
  苯唑青霉素钠的中间体。

名称

• 中文名: 5-甲基-3-苯基-4-异唑甲酰氯
• 英文名: 5-Methyl-3-Phenylisoxazole-4-Carbonyl Chloride
• 中文别名: 5-甲基-3-苯基-4-异恶唑酰氯; 5-甲基-3-苯基异噁唑-4-甲酰氯
• 英文别名: EINECS 240-915-4; 5-Methyl-3-phenylisoxazole-4-carbonyl chloride; MFCD00052205; 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride

物化性质

• 密度: 1.27
• 沸点: 371.9ºC at 760mmHg
• 熔点: 24 °C
• 分子式: C₁₁H₈ClNO₂
• 分子量: 221.64000
• 闪点: >100
• 精确质量: 221.02400
• PSA: 43.10000
• LogP: 3.02900
• 外观性状: 固体;White to Light yellow powder to lump
• 蒸汽压: 9.97E-06mmHg at 25°C
• 折射率: 1.562
• 储存条件:

  常温密闭避光，通风干燥惰性气体下

• 稳定性:

  常温常压下稳定

  避免的物料：水分/潮湿 氧化物 碱

• 水溶解性: 可溶于：甲醇
• 分子结构:

  分子性质数据：

  1、 摩尔折射率：56.30

  2、 摩尔体积（m³/mol）：173.4

  3、 等张比容（90.2K）：450.2

  4、 表面张力（3.0 dyne/cm）：45.4

  5、 极化率（0.5 10 ^-24cm ³）：22.32

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.9

  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:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积43.1

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:241

  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℃）：1.27

  3.相对蒸汽密度（g/mL,空气=1）：未确定

  4.熔点（ºC）：24

  5.沸点（ºC,常压）：未确定

  6.沸点（ºC,5.2kPa）：未确定

  7.折射率：未确定

  8.闪点（ºC）：>100

  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: 5-Methyl-3-phenylisoxazole-4-carbonyl chloride 97% Material Safety Data Sheet Synonym: CAS: 16883-16-2 Section 1 - Chemical Product MSDS Name:5-Methyl-3-phenylisoxazole-4-carbonyl chloride 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 16883-16-2 5-Methyl-3-phenylisoxazole-4-carbonyl 97% 240-915-4 Hazard Symbols: C Risk Phrases: 22 34 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful if swallowed. Causes burns.Moisture sensitive. Potential Health Effects Eye: Causes eye burns. Skin: Causes skin burns. Ingestion: Harmful if swallowed. Causes gastrointestinal tract burns. Inhalation: Causes chemical burns to the respiratory tract. Chronic: Not available. Section 4 - FIRST AID MEASURES Eyes: Immediately 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 immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Do not induce vomiting. Get medical aid immediately. Inhalation: Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Notes to Physician: Treat symptomatically and supportively. 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. Extinguishing Media: Use foam, dry chemical, or carbon dioxide. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. Section 7 - HANDLING and STORAGE Handling: Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood. Storage: Store in a cool, dry place. Store in a tightly closed container. Corrosives area. Store under nitrogen. 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# 16883-16-2: Personal Protective Equipment Eyes: Not available. 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: Solid Color: tan Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 24 - 25 deg C Autoignition Temperature: Not available. Flash Point: > 100 deg C (> 212.00 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: 1.27 Molecular Formula: C11H8ClNO2 Molecular Weight: 222 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials, exposure to moist air or water. Incompatibilities with Other Materials: Strong oxidizing agents, bases, amines. Hazardous Decomposition Products: Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 16883-16-2 unlisted. LD50/LC50: Not available. Carcinogenicity: 5-Methyl-3-phenylisoxazole-4-carbonyl 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 SOLID, ACIDIC, ORGANIC, N.O.S.* Hazard Class: 8 UN Number: 3261 Packing Group: III IMO Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. Hazard Class: 8 UN Number: 3261 Packing Group: III RID/ADR Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. Hazard Class: 8 UN Number: 3261 Packing group: III Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: C Risk Phrases: R 22 Harmful if swallowed. 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# 16883-16-2: No information available. Canada CAS# 16883-16-2 is listed on Canada's NDSL List. CAS# 16883-16-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 16883-16-2 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 通常对水体是稍微有害的，不要将未稀释或大量产品接触地下水，水道或污水系统，未经政府许可勿将材料排入周围环境。

安全

• 危害码 (欧洲): C:Corrosive;
• 风险声明 (欧洲): R22;R34
• 安全声明 (欧洲): S26-S36/37/39-S45-S26/36/37/39/45-S20
• 危险品运输编码: UN3261
• 包装等级: II
• 危险类别: 8
• 海关编码: 2934999090

合成路线

1136-45-4 ~92% 16883-16-2

文献：VIRONOVA AB; HOMMAN, Mohammed; KINGI, Ngarita; BERGMAN, Jan; ENGQVIST, Robert Patent: WO2013/171334 A1, 2013 ; Location in patent: Page/Page column 23 ;

35166-26-8 ~% 16883-16-2

文献：US4544670 A1, ;

2065-28-3 ~% 16883-16-2

文献：Journal of Heterocyclic Chemistry, , vol. 49, # 3 p. 621 - 627

100-52-7 ~% 16883-16-2

文献：Journal of Heterocyclic Chemistry, , vol. 49, # 3 p. 621 - 627

698-16-8 ~% 16883-16-2

文献：Journal of Heterocyclic Chemistry, , vol. 49, # 3 p. 621 - 627

932-90-1 ~% 16883-16-2

文献：Journal of Heterocyclic Chemistry, , vol. 49, # 3 p. 621 - 627

上下游产品

上游产品  6
1136-45-4 35166-26-8 2065-28-3 100-52-7
698-16-8 932-90-1
下游产品  10
341001-38-5 14677-93-1 268748-84-1 66-79-5
1173-88-2 2065-28-3 18336-75-9 64769-68-2
99299-07-7 4340-44-7

制备

【方法一】
用苯甲醛与盐酸羟胺在碱性条件下肟化，生成苯甲肟，然后以氯气氯化，得到苯甲肟氯，后者在碱作用下与乙酰乙酸乙酯环合并水解酯基，得5-甲基-3-苯基-4-异噁唑甲酸，最后以五氯化磷氯化得到该品。

海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%