17374-48-0

• 常用中文名：水杨酸4-硝基苯酯
• 常用英文名：BENZOIC ACID, 2-HYDROXY-, 4-NITROPHENYL ESTER
• CAS号：17374-48-0
• 分子式：C₁₃H₉NO₅
• 分子量：259.21400
• 发布时间：2018-09-28 10:28:25
• 更新时间：2024-01-03 10:07:30

• 利胆酚的中间体。

名称

• 中文名: 水杨酸对硝基苯酯
• 英文名: 4-Nitrophenyl Salicylate
• 中文别名: 2-羟基苯甲酸-4-硝基苯酯; 对硝基苯基水杨酸酯; 水杨酸4-硝基苯酯
• 英文别名: Salicylic Acid 4-Nitrophenyl Ester; (4-nitrophenyl) 2-hydroxybenzoate

物化性质

• 熔点: 148ºC
• 分子式: C₁₃H₉NO₅
• 分子量: 259.21400
• 精确质量: 259.04800
• PSA: 92.35000
• LogP: 3.04280
• 储存条件: 室温
• 分子结构:

  1、 摩尔折射率：66.32

  2、 摩尔体积（m³/mol）：183.1

  3、 等张比容（90.2K）：515.1

  4、 表面张力（dyne/cm）：62.6

  5、 极化率（10^-24cm³）：26.29

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  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:3

  5.互变异构体数量:4

  6.拓扑分子极性表面积92.4

  7.重原子数量:19

  8.表面电荷:0

  9.复杂度:332

  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：白色结晶

  2. 密度（g/mL,25/4℃）：不确定

  3. 相对蒸汽密度（g/mL,空气=1）：不确定

  4. 熔点（ºC）：148

  5. 沸点（ºC,常压）：不确定

  6. 沸点（ºC, 5.2kPa）：不确定

  7. 折射率：不确定

  8. 闪点（ºC）：不确定

  9. 比旋光度（º）：不确定

  10. 自燃点或引燃温度（ºC）：不确定

  11. 蒸气压（kPa,25ºC）：不确定

  12. 饱和蒸气压（kPa,60ºC）：不确定

  13. 燃烧热（KJ/mol）：不确定

  14. 临界温度（ºC）：不确定

  15. 临界压力（KPa）：不确定

  16. 油水（辛醇/水）分配系数的对数值：不确定

  17. 爆炸上限（%,V/V）：不确定

  18. 爆炸下限（%,V/V）：不确定

  19. 溶解性：不确定

MSDS

4-Nitrophenyl Salicylate Revision number: 5 SAFETY DATA SHEET Section1. IDENTIFICATION Product name:4-Nitrophenyl Salicylate Revision number:5 Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDSNot classified HEALTH HAZARDS Skin corrosion/irritationCategory 2 Category 2A Serious eye damage/eye irritation ENVIRONMENTAL HAZARDSNot classified GHS label elements, including precautionary statements Pictograms or hazard symbols Signal wordWarning Hazard statementsCauses skin irritation Causes serious eye irritation Precautionary statements: Wash hands thoroughly after handling. [Prevention] Wear protective gloves/eye protection/face protection. IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, [Response] if present and easy to do. Continue rinsing. If eye irritation persists: Get medical advice/attention. IF ON SKIN: Gently wash with plenty of soap and water. If skin irritation occurs: Get medical advice/attention. Take off contaminated clothing and wash before reuse. Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance Components:4-Nitrophenyl Salicylate Percent:.... CAS Number:17374-48-0 Synonyms:Salicylic Acid 4-Nitrophenyl Ester C13H9NO5 Chemical Formula: Section4. FIRST AID MEASURES Inhalation:Remove victim to fresh air and keep at rest in a position comfortable for breathing. Get medical advice/attention if you feel unwell. 4-Nitrophenyl Salicylate Section4. FIRST AID MEASURES Skin contact:Remove/Take off immediately all contaminated clothing. Gently wash with plenty of soap and water. If skin irritation or rash occurs: Get medical advice/attention. Eye contact:Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. If eye irritation persists: Get medical advice/attention. Ingestion:Get medical advice/attention if you feel unwell. Rinse mouth. A rescuer should wear personal protective equipment, such as rubber gloves and air- Protection of first-aiders: tight goggles. Section5. FIRE-FIGHTING MEASURES Suitable extinguishingDry chemical, foam, water spray, carbon dioxide. media: Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to from the chemical:generate poisonous fume. Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing method according to the surrounding situation is used. Uninvolved persons should evacuate to a safe place. In case of fire in the surroundings: Remove movable containers if safe to do so. Special protectiveWhen extinguishing fire, be sure to wear personal protective equipment. equipment for firefighters: Section6. ACCIDENTAL RELEASE MEASURES Personal precautions,Use personal protective equipment. Keep people away from and upwind of spill/leak. protective equipment and Entry to non-involved personnel should be controlled around the leakage area by emergency procedures: roping off, etc. Environmental precautions: Prevent product from entering drains. Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it. containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with up: appropriate laws and regulations. Section7. HANDLING AND STORAGE Precautions for safe handling Technical measures:Handling is performed in a well ventilated place. Wear suitable protective equipment. Prevent dispersion of dust. Wash hands and face thoroughly after handling. Use a local exhaust if dust or aerosol will be generated. Advice on safe handling: Avoid contact with skin, eyes and clothing. Conditions for safe storage, including any incompatibilities Storage conditions:Keep container tightly closed. Store in a cool and dark place. Store away from incompatible materials such as oxidizing agents. Packaging material:Comply with laws. Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Engineering controls:Install a closed system or local exhaust as possible so that workers should not be exposed directly. Also install safety shower and eye bath. Personal protective equipment Respiratory protection: Dust respirator. Follow local and national regulations. Hand protection:Protective gloves. Safety glasses. A face-shield, if the situation requires. Eye protection: Skin and body protection: Protective clothing. Protective boots, if the situation requires. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Solid Crystal- Powder Form: Colour:Very pale yellow - Pale yellow No data available Odour: 4-Nitrophenyl Salicylate Section9. PHYSICAL AND CHEMICAL PROPERTIES pH: No data available Melting point/freezing point:148°C Boiling point/range:No data available Flash point:No data available Flammability or explosive limits: Lower:No data available Upper:No data available Relative density:No data available Solubility(ies): [Water]No data available [Other solvents] Soluble:Acetone Section10. STABILITY AND REACTIVITY Chemical stability:Stable under proper conditions. Possibility of hazardous No special reactivity has been reported. reactions: Incompatible materials: Oxidizing agents Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx) products: Section11. TOXICOLOGICAL INFORMATION Acute Toxicity:No data available Skin corrosion/irritation: No data available Serious eyeNo data available damage/irritation: Germ cell mutagenicity: No data available Carcinogenicity: IARC =No data available NTP =No data available Reproductive toxicity:No data available Section12. ECOLOGICAL INFORMATION Ecotoxicity: Fish:No data available Crustacea:No data available No data available Algae: Persistence / degradability: No data available No data available Bioaccumulative potential(BCF): Mobility in soil Log Pow:No data available Soil adsorption (Koc):No data available Henry's LawNo data available constant(PaM3/mol): Section13. DISPOSAL CONSIDERATIONS Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when disposing of the substance. Section14. TRANSPORT INFORMATION Hazards Class:Does not correspond to the classification standard of the United Nations UN-No:Not listed 4-Nitrophenyl Salicylate Section15. REGULATORY INFORMATION Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002 and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were prescribed. SECTION 16 - ADDITIONAL INFORMATION N/A

合成路线

100-02-7 69-72-7 ~% 17374-48-0

文献：Organic Syntheses, , vol. Coll. Vol. IV, p. 178

77008-82-3 ~87% 17374-48-0

文献：Wagner; Hanfeld Pharmazie, 1980 , vol. 35, # 12 p. 739 - 741

100-02-7 ~% 17374-48-0

文献：Pharmazie, , vol. 35, # 12 p. 739 - 741

50-78-2 ~% 17374-48-0

文献：Pharmazie, , vol. 35, # 12 p. 739 - 741

25887-81-4 69-72-7 ~% 17374-48-0

文献：Helvetica Chimica Acta, , vol. 40, p. 373,385

7693-46-1 69-72-7 ~% 17374-48-0

文献：Chemical and Pharmaceutical Bulletin, , vol. 18, # 4 p. 784 - 788

上下游产品

上游产品  6
100-02-7 69-72-7 77008-82-3 50-78-2
25887-81-4 7693-46-1
下游产品  2
118-57-0 14609-74-6

制备

用对硝基苯酚与水杨酸在三氯化磷参与下反应制得。