40397-98-6

• 常用中文名：异氰酸2,5-二甲基苯酯
• 常用英文名：2,5-Dimethylphenyl isocyanate
• CAS号：40397-98-6
• 分子式：C₉H₉NO
• 分子量：147.174
• 相关类别： 化学试剂 有机试剂 氰酸酯/异氰酸酯
• 发布时间：2018-04-19 08:00:00
• 更新时间：2025-08-25 21:28:45

名称

• 中文名: 2,5-二甲基异氰酸苯酯
• 英文名: 2,5-dimethylphenyl isocyanate
• 中文别名: 异氰酸2,5-二甲基苯酯
• 英文别名: 2,5-dimethyl-phenyl isocyanate; 2,5-Dimethylphenyl isocyanate; 2,6-dimethylphenylisocyanate; Benzene, 2-isocyanato-1,4-dimethyl-; 2-Isocyanato-1,4-dimethylbenzene; 2,4-DINITRO-1,3-BENZENE DIOL; 2-isocyanato-1,4-dimethyl-benzene; 2,5-dimethylbenzenisocyanate; MFCD00013854

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 224.4±9.0 °C at 760 mmHg
• 分子式: C₉H₉NO
• 分子量: 147.174
• 闪点: 78.8±21.3 °C
• 精确质量: 147.068420
• PSA: 29.43000
• LogP: 3.50
• 蒸汽压: 0.1±0.4 mmHg at 25°C
• 折射率: 1.516
• 储存条件:

  密封、阴凉、干燥保存

• 稳定性:

  常规情况下不会分解，没有危险反应

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.5

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积29.4

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:172

  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/mL,20ºC）：1.043

  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）：210

  6. 沸点（ºC，9mm hg）：未确定

  7. 折射率：n 20/D 1.532(lit.)

  8. 闪点（ºC）：195°F

  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,25ºC）：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：可溶解的

MSDS

Name: 2 5-Dimethylphenyl Isocyanate Material Safety Data Sheet Synonym: Benzene, 2-Isocyanato-1,4-Dimethyl- CAS: 40397-98-6 Section 1 - Chemical Product MSDS Name:2 5-Dimethylphenyl Isocyanate Material Safety Data Sheet Synonym:Benzene, 2-Isocyanato-1,4-Dimethyl- Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 40397-98-6 2,5-Dimethylphenyl Isocyanate ca. 100 unlisted Hazard Symbols: XN Risk Phrases: 20/21/22 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful by inhalation, in contact with skin and if swallowed. Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. May cause chemical conjunctivitis and corneal damage. May cause chemical conjunctivitis. Skin: Causes skin irritation. May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material. May cause irritation and dermatitis. May cause cyanosis of the extremities. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May cause liver and kidney damage. Inhalation: Causes respiratory tract irritation. Exposure produces central nervous system depression. Aspiration may lead to pulmonary edema. At high concentrations, isocyanates affect mucous membranes of the respiratory tract and may lead to fatal pulmonary edema. Exposure to low and often even unmeasurable isocyanate concentration results in sensitization. Can produce delayed pulmonary edema. In rare instances, exposure may cause sensitization, resulting in inflammation of the mucous membranes and in eczematous eruptions. Chronic: May cause liver and kidney damage. Effects may be delayed. May cause lung damage. Repeated or prolonged exposure may cause allergic reactions in sensitive individuals. Inhalation of product may aggravate existing chronic repiratory problems such as asthma, emphysema or bronchitis. 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. Do NOT allow victim to rub eyes or keep eyes closed. Skin: Get medical aid. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Ingestion: Do not induce vomiting. 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. Do NOT use mouth-to-mouth resuscitation. 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. Use water spray to keep fire-exposed containers cool. Combustible liquid. Containers may explode when heated. Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Use only in a chemical fume hood. Wash clothing before reuse. Discard contaminated shoes. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Storage: Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. 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# 40397-98-6: 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 protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. 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: Liquid Color: Not available. Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 210 deg C Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: 90 deg C ( 194.00 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C9H9NO Molecular Weight: 147.17 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable at room temperature in closed containers under normal storage and handling conditions. Conditions to Avoid: Incompatible materials, ignition sources, excess heat. Incompatibilities with Other Materials: Oxidizing agents Hazardous Decomposition Products: Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 40397-98-6 unlisted. LD50/LC50: Not available. Carcinogenicity: 2,5-Dimethylphenyl Isocyanate - 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: XN Risk Phrases: R 20/21/22 Harmful by inhalation, in contact with skin and if swallowed. 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 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 40397-98-6: No information available. Canada CAS# 40397-98-6 is listed on Canada's NDSL List. CAS# 40397-98-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 40397-98-6 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统，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): R23/25;R36/37/38;R42
• 安全声明 (欧洲): S26-S36
• 危险品运输编码: UN 2206 6.1/PG 3
• WGK德国: 3
• 包装等级: III
• 危险类别: 6.1
• 海关编码: 2929109000

合成路线

917-61-3 79644-40-9 ~% 40397-98-6

文献：Vinogradova, Ekaterina V.; Park, Nathaniel H.; Fors, Brett P.; Buchwald, Stephen L. Organic Letters, 2013 , vol. 15, # 6 p. 1394 - 1397

75-44-5 95-78-3 ~% 40397-98-6

文献：Bakshi, Pancham; Jin, Chao; Broutin, Pierre; Berhane, Beniam; Reed, Jon; Mullan, Michael Bioorganic and Medicinal Chemistry, 2009 , vol. 17, # 23 p. 8102 - 8112

75-44-5 51786-53-9 ~% 40397-98-6

文献：Yu; Holloway; Flippen-Anderson; Hoffman; Brossi; Greig Journal of Medicinal Chemistry, 2001 , vol. 44, # 24 p. 4062 - 4071

32315-10-9 95-78-3 ~% 40397-98-6

文献：Zhao, Yan-Fang; Liu, Zi-Jian; Zhai, Xin; Ge, Dan-Dan; Huang, Qiang; Gong, Ping Chinese Chemical Letters, 2013 , vol. 24, # 5 p. 386 - 388

海关

海关编码	2929109000
中文概述	2929109000. 其他异氰酸酯. 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
Summary	2929109000. other isocyanates. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%