51865-84-0

• 常用中文名：4-(N-甲酰基-N-甲基氨基)苯甲酸
• 常用英文名：N-Formyl-4-(methylamino)benzoic acid
• CAS号：51865-84-0
• 分子式：C₉H₉NO₃
• 分子量：179.17300
• 发布时间：2019-01-01 11:27:01
• 更新时间：2024-01-06 10:24:48

• 甲氨蝶呤的中间体。
  

名称

• 中文名: 4-(N-甲酰基-N-甲基氨基)苯甲酸
• 英文名: 4-(N-Methylformamido)benzoic acid
• 中文别名: 4-(N-甲酰基-N-甲基)苯甲酸; N-甲酰基-4-(甲基氨基)苯甲酸
• 英文别名: MFCD00210445; 4-[formyl(methyl)amino]benzoic acid

物化性质

• 密度: 1.305g/cm3
• 沸点: 397.3ºC at 760mmHg
• 熔点: 217-221ºC
• 分子式: C₉H₉NO₃
• 分子量: 179.17300
• 闪点: 194.1ºC
• 精确质量: 179.05800
• PSA: 57.61000
• LogP: 1.61330
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：47.68

  2、 摩尔体积（m³/mol）：137.2

  3、 等张比容（90.2K）：380.3

  4、 表面张力（dyne/cm）：58.9

  5、 极化率（10 ^-24cm ³）：18.90

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：0.6

  2、 氢键供体数量：1

  3、 氢键受体数量：3

  4、 可旋转化学键数量：2

  5、 拓扑分子极性表面积（TPSA）：57.6

  6、 重原子数量：13

  7、 表面电荷：0

  8、 复杂度：197

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：0

  11、 不确定原子立构中心数量：0

  12、 确定化学键立构中心数量：0

  13、 不确定化学键立构中心数量：0

  14、 共价键单元数量：1

• 更多:

  1. 性状：晶体

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：217-221

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

Name: N-Formyl-4-(Methylamino)Benzoic Acid Material Safety Data Sheet Synonym: None CAS: 51865-84-0 Section 1 - Chemical Product MSDS Name:N-Formyl-4-(Methylamino)Benzoic Acid Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 51865-84-0 N-Formyl-4-(Methylamino)Benzoic Acid 100 unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: Causes eye irritation. The toxicological properties of this material have not been fully investigated. Skin: Causes skin irritation. The toxicological properties of this material have not been fully investigated. Ingestion: The toxicological properties of this substance have not been fully investigated. Causes gastrointestinal tract irritation. Inhalation: Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. 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. 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: 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Extinguishing Media: Use agent most appropriate to extinguish fire. 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: Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. 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. Wash clothing before reuse. Storage: Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed. 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 general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits. Exposure Limits CAS# 51865-84-0: 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 gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to minimize contact with skin. 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: Solid Color: Not available. Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: N/A Explosion Limits, upper: N/A Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C9H9NO3 Molecular Weight: 179.0679 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, dust generation, excess heat, strong oxidants. Incompatibilities with Other Materials: Strong oxidizing agents, acids, bases. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 51865-84-0 unlisted. LD50/LC50: Not available. Carcinogenicity: N-Formyl-4-(Methylamino)Benzoic 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 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: 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# 51865-84-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 51865-84-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 51865-84-0 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-S37/39
• 海关编码: 2924299090

合成路线

10541-83-0 ~96% 51865-84-0

文献：Lonza, Ltd. Patent: US4211883 A1, 1980 ;

64-18-6 10541-83-0 ~% 51865-84-0

文献：Gardner et al. Journal of Organic Chemistry, 1954 , vol. 19, p. 753,755

上下游产品

上游产品  2
10541-83-0 64-18-6
下游产品  0

制备

用对氨基苯甲酸经N-甲基化、甲酰化制得。

海关

海关编码	2924299090
中文概述	2924299090. 其他环酰胺（包括环氨基甲酸酯）（包括其衍生物以及他们的盐）. 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:30.0%
申报要素	品名, 成分含量, 用途, 包装
Summary	2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%