85953-29-3

• 常用中文名：2-氯-4-氟苯甲酸甲酯
• 常用英文名：Methyl 2-chloro-4-fluorobenzoate
• CAS号：85953-29-3
• 分子式：C₈H₆ClFO₂
• 分子量：188.583
• 相关类别： 有机原料 有机氟化合物 氟苯甲酸系列
• 发布时间：2018-02-09 08:00:00
• 更新时间：2024-01-03 22:02:52

名称

• 中文名: 2-氯-4-氟苯甲酸甲酯
• 英文名: Methyl 2-Chloro-4-fluorobenzoate
• 中文别名: 2-氯-4-氟苯羧酸甲酯
• 英文别名: GR CF FVO1; 2-Chloro-4-fluorobenzoic acid methyl ester; MFCD00173937; Benzoic acid, 2-chloro-4-fluoro-, methyl ester; Methyl 2-chloro-4-fluorobenzoate

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 224.3±20.0 °C at 760 mmHg
• 熔点: 103-105ºC
• 分子式: C₈H₆ClFO₂
• 分子量: 188.583
• 闪点: 93.5±10.9 °C
• 精确质量: 188.004028
• PSA: 26.30000
• LogP: 2.12
• 蒸汽压: 0.1±0.4 mmHg at 25°C
• 折射率: 1.510
• 储存条件:

  密闭，阴凉，干燥处

• 稳定性:

  按规定使用和贮存的不会分解，避氧化物

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  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26.3

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:174

  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：液体

  2. 密度（g/mL25 ºC）：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（ºC15mmHg）：103-105

  7. 折射率：未确定

  8. 闪点（ºC15mmHg）：103-105

  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,）：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（正辛醇/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: Methyl 2-chloro-4-fluorobenzoate 97% Material Safety Data Sheet Synonym: CAS: 85953-29-3 Section 1 - Chemical Product MSDS Name:Methyl 2-chloro-4-fluorobenzoate 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 85953-29-3 Methyl 2-chloro-4-fluorobenzoate 97% unlisted 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: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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# 85953-29-3: 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: Liquid Color: colorless Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 103 - 105 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: C8H6ClFO2 Molecular Weight: 189 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, reducing agents, acids, bases, amines. Hazardous Decomposition Products: Hydrogen chloride, chlorine, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 85953-29-3 unlisted. LD50/LC50: Not available. Carcinogenicity: Methyl 2-chloro-4-fluorobenzoate - 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# 85953-29-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 85953-29-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 85953-29-3 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: 对水是稍微危害的，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): S26-S36/37/39-S37/39
• 危险品运输编码: 1993

合成路线

67-56-1 2252-51-9 ~97% 85953-29-3

文献：VERTEX PHARMACEUTICALS INCORPORATED Patent: WO2004/46120 A2, 2004 ; Location in patent: Page 175; 176 ; WO 2004/046120 A2

1996-41-4 79-22-1 ~% 85953-29-3

文献：US4670046 A1, ;

13324-11-3 ~97% 85953-29-3

文献：LaBeaume, Paul; Placzek, Michael; Daniels, Mathew; Kendrick, Ian; Ng, Patrick; McNeel, Melissa; Afroze, Roushan; Alexander, Abigail; Thomas, Rhiannon; Kallmerten, Amy E.; Jones, Graham B. Tetrahedron Letters, 2010 , vol. 51, # 14 p. 1906 - 1909