3919-74-2

• 常用中文名：3-(2-氯-6-氟苯基)-5-甲基异恶唑-4-羧酸
• 常用英文名：3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid
• CAS号：3919-74-2
• 分子式：C₁₁H₇ClFNO₃
• 分子量：255.63000
• 相关类别： 分析化学 标准品 药典标准品和杂志标准品
• 发布时间：2018-11-27 23:36:28
• 更新时间：2024-01-02 16:53:24

名称

• 中文名: 3-(2-氯-6-氟苯基)-5-甲基异恶唑-4-羧酸
• 英文名: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid
• 中文别名: 3-(2-氯,6-氟苯基)-5-甲基-4-异噁唑酸; 3-(2-氯-6-氟苯基)-5-甲基异唑-4-羧酸; 3-(2-氯-6-氟苯基)-5-甲基异噁唑-4-甲酸
• 英文别名: Flucloxacillin impurity D; 3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxylicacid; MFCD00055659; EINECS 223-486-8; 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

物化性质

• 密度: 1.388g/cm3
• 沸点: 314.6ºC at 760 mmHg
• 熔点: 202 °C
• 分子式: C₁₁H₇ClFNO₃
• 分子量: 255.63000
• 闪点: 144.1ºC
• 精确质量: 255.01000
• PSA: 63.33000
• LogP: 3.14070
• 折射率: 1.533
• 储存条件:

  避光，通风干燥处，密封保存

• 稳定性:

  常温常压下稳定

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.7

  2.氢键供体数量:1

  3.氢键受体数量:5

  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63.3

  7.重原子数量:17

  8.表面电荷:0

  9.复杂度:304

  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

MSDS

Name: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid 97% Material Safety Data Sheet Synonym: CAS: 3919-74-2 Section 1 - Chemical Product MSDS Name:3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 3919-74-2 3-(2-Chloro-6-fluorophenyl)-5-methylis 97% 223-486-8 Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. 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. Ingestion: Get medical aid. Wash mouth out with 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: 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 water spray, dry chemical, carbon dioxide, or chemical foam. 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: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. 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# 3919-74-2: 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: off-white to tan Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 202 - 204 deg C 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: C11H7ClFNO3 Molecular Weight: 256 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, reducing agents. Hazardous Decomposition Products: Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide, acrid smoke and fumes, fluorine, hydrogen fluoride gas. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 3919-74-2 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid - 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 No information available. IMO No information available. RID/ADR No information available. 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 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 3919-74-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 3919-74-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 3919-74-2 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 该物质对环境可能有危害，对水体应给予特别注意

安全

• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39-S37/39-S36
• 海关编码: 2934999090

合成路线

1239346-71-4 ~88% 3919-74-2

文献：Sedelmeier, Joerg; Ley, Steven V.; Baxendale, Ian R.; Baumann, Marcus Organic Letters, 2010 , vol. 12, # 16 p. 3618 - 3621

387-45-1 105-45-3 ~% 3919-74-2

文献：VARDHMAN CHEMTECH LIMITED; GUJRAL, Rajinder Singh; JAIN, Suyog Patent: WO2012/164355 A1, 2012 ; Location in patent: Page/Page column 11 ;

4415-09-2 ~% 3919-74-2

文献：Ramana, P. Venkata; Reddy, A. Ram Journal of Heterocyclic Chemistry, 2012 , vol. 49, # 3 p. 621 - 627

387-45-1 ~% 3919-74-2

文献：Ramana, P. Venkata; Reddy, A. Ram Journal of Heterocyclic Chemistry, 2012 , vol. 49, # 3 p. 621 - 627

51088-25-6 ~% 3919-74-2

文献：Ramana, P. Venkata; Reddy, A. Ram Journal of Heterocyclic Chemistry, 2012 , vol. 49, # 3 p. 621 - 627

443-33-4 ~% 3919-74-2

文献：Ramana, P. Venkata; Reddy, A. Ram Journal of Heterocyclic Chemistry, 2012 , vol. 49, # 3 p. 621 - 627

上下游产品

上游产品  5
387-45-1 105-45-3 4415-09-2 51088-25-6
443-33-4
下游产品  1
4415-11-6

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%