25978-74-9

• 常用中文名：3-氰-4-甲氧基苯甲酸甲酯
• 常用英文名：Methyl 3-cyano-4-methoxybenzoate
• CAS号：25978-74-9
• 分子式：C₁₀H₉NO₃
• 分子量：191.183
• 发布时间：2018-02-26 08:00:00
• 更新时间：2024-01-07 11:57:07

名称

• 中文名: 3-氰-4-甲氧基苯甲酸甲酯
• 英文名: methyl 3-cyano-4-methoxybenzoate
• 中文别名: 3-氰基-4-甲氧基苯甲酸甲酯
• 英文别名: methyl 3-cyano-4-methyloxybenzoate; Benzoic acid, 3-cyano-4-methoxy-, methyl ester; Methyl 3-cyano-4-methoxybenzoate; methyl-3-cyano-4-methoxy benzoate; 3-Cyano-4-methoxy-benzoic acid methyl ester; MFCD00052930

物化性质

• 密度: 1.2±0.1 g/cm3
• 沸点: 339.7±27.0 °C at 760 mmHg
• 熔点: 126ºC
• 分子式: C₁₀H₉NO₃
• 分子量: 191.183
• 闪点: 148.2±13.9 °C
• 精确质量: 191.058243
• PSA: 59.32000
• LogP: 2.19
• 外观性状: 淡棕色固体
• 蒸汽压: 0.0±0.7 mmHg at 25°C
• 折射率: 1.528
• 储存条件:

  保持贮藏器密封

  放入紧密的贮藏器内，储存在阴凉，干燥的地方

• 稳定性:

  如果遵照规格使用和储存则不会分解

  避免接触氧化物
• 分子结构:

  1、 摩尔折射率：48.79

  2、 摩尔体积（m³/mol）：158.4

  3、 等张比容（90.2K）：415.4

  4、 表面张力（dyne/cm）：47.2

  5、 极化率（10 ^-24cm ³）：19.34

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.5

  2.氢键供体数量:0

  3.氢键受体数量:4

  4.可旋转化学键数量:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积59.3

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:255

  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：浅棕色固体

  2. 密度（g/mL,25/4℃）：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（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  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,20ºC）：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: Methyl 3-cyano-4-methoxybenzoate 97% Material Safety Data Sheet Synonym: CAS: 25978-74-9 Section 1 - Chemical Product MSDS Name:Methyl 3-cyano-4-methoxybenzoate 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 25978-74-9 Methyl 3-cyano-4-methoxybenzoate 97% unlisted Hazard Symbols: XN Risk Phrases: 20/21/22 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful by inhalation, in contact with skin and if swallowed. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Harmful if absorbed through the skin. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. Inhalation: Harmful if inhaled. May cause respiratory tract irritation. 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: 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: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 25978-74-9: 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: light brown Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 126 - 128 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: C10H9NO3 Molecular Weight: 191 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Acids, bases, oxidizing agents, reducing agents, amines. Hazardous Decomposition Products: Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 25978-74-9 unlisted. LD50/LC50: Not available. Carcinogenicity: Methyl 3-cyano-4-methoxybenzoate - 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: NITRILES, SOLID, TOXIC, N.O.S.* Hazard Class: 6.1 UN Number: 3276 Packing Group: III IMO Shipping Name: NITRILES, TOXIC, N.O.S. Hazard Class: 6.1 UN Number: 3276 Packing Group: III RID/ADR Shipping Name: NITRILES, TOXIC, N.O.S. Hazard Class: 6.1 UN Number: 3276 Packing group: III Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XN Risk Phrases: R 20/21/22 Harmful by inhalation, in contact with skin and if swallowed. Safety Phrases: S 36/37 Wear suitable protective clothing and gloves. WGK (Water Danger/Protection) CAS# 25978-74-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 25978-74-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 25978-74-9 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): Xn:Harmful;
• 风险声明 (欧洲): R20/22
• 安全声明 (欧洲): S22-S36/37
• 危险品运输编码: UN 3439
• 包装等级: III
• 危险类别: 6.1
• 海关编码: 2926909090

合成路线

156001-68-2 74-88-4 ~52% 25978-74-9

文献：WO2009/158393 A1, ; Page/Page column 109 ;

77-78-1 156001-68-2 ~% 25978-74-9

文献：US2012/184587 A1, ; Page/Page column 33 ;

99-76-3 ~% 25978-74-9

文献：US2012/184587 A1, ;

29415-97-2 ~% 25978-74-9

文献：US2012/184587 A1, ;

上下游产品

上游产品  5
156001-68-2 74-88-4 77-78-1 99-76-3
29415-97-2
下游产品  3
121-98-2 70829-28-6 117738-82-6

海关

海关编码	2926909090
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申报要素	品名, 成分含量, 用途
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