37812-51-4

• 常用中文名：4-(4-吗啉基甲基)苯腈
• 常用英文名：4-(Morpholinomethyl)benzonitrile
• CAS号：37812-51-4
• 分子式：C₁₂H₁₄N₂O
• 分子量：202.252
• 发布时间：2018-02-23 08:00:00
• 更新时间：2024-01-02 18:13:01

名称

• 中文名: 4-(4-吗啉基甲基)苯腈
• 英文名: 4-(morpholinomethyl)benzonitrile
• 中文别名: 4-吗啉甲基苯甲腈
• 英文别名: 4-(morpholin-4-ylmethyl)benzonitrile; 4-(morpholinomethyl)benzonitrile; Benzonitrile, 4-(4-morpholinylmethyl)-; 4-(4-Morpholinylmethyl)benzonitrile

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 332.4±32.0 °C at 760 mmHg
• 熔点: 84ºC to 89ºC
• 分子式: C₁₂H₁₄N₂O
• 分子量: 202.252
• 闪点: 154.8±25.1 °C
• 精确质量: 202.110611
• PSA: 36.26000
• LogP: 0.61
• 外观性状: 白色至淡黄色结晶粉末
• 蒸汽压: 0.0±0.7 mmHg at 25°C
• 折射率: 1.573
• 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：58.05

  2、 摩尔体积（m³/mol）：176.1

  3、 等张比容（90.2K）：468.7

  4、 表面张力（dyne/cm）：50.1

  5、 极化率（10 ^-24cm ³）：23.01

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：1.3

  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、 拓扑分子极性表面积（TPSA）：36.2

  6、 重原子数量：15

  7、 表面电荷：0

  8、 复杂度：231

  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：无可用

  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）：84-89

  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: 4-(Morpholinomethyl)benzonitrile Material Safety Data Sheet Synonym: CAS: 37812-51-4 Section 1 - Chemical Product MSDS Name:4-(Morpholinomethyl)benzonitrile Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 37812-51-4 4-(Morpholinomethyl)benzonitrile 97+% unlisted Hazard Symbols: C Risk Phrases: 20/21/22 34 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful by inhalation, in contact with skin and if swallowed. Causes burns. Potential Health Effects Eye: Causes eye burns. Skin: Harmful if absorbed through the skin. Causes skin burns. Ingestion: Harmful if swallowed. Causes gastrointestinal tract burns. Inhalation: Harmful if inhaled. Causes chemical burns to the respiratory tract. Chronic: Not available. 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 immediately. Skin: Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Do not induce vomiting. Get medical aid immediately. Inhalation: Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. 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 foam, dry chemical, or carbon dioxide. 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: Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood. Storage: Store in a cool, dry place. Store in a tightly closed container. Corrosives area. 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# 37812-51-4: 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: Pale yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 85.5 - 86 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: C12H14N2O Molecular Weight: 202.26 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, strong acids, strong reducing agents, acid chlorides. Hazardous Decomposition Products: Hydrogen cyanide, carbon monoxide, oxides of nitrogen, carbon dioxide. Hazardous Polymerization: Not available. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 37812-51-4: XV1050000 LD50/LC50: Not available. Carcinogenicity: 4-(Morpholinomethyl)benzonitrile - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. 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: CORROSIVE SOLID, TOXIC, N.O.S.* Hazard Class: 8 (6.1) UN Number: 2923 Packing Group: III IMO Shipping Name: CORROSIVE SOLID, TOXIC, N.O.S. Hazard Class: 8 (6.1) UN Number: 2923 Packing Group: III RID/ADR Shipping Name: CORROSIVE SOLID, TOXIC, N.O.S. Hazard Class: 8 (6.1) UN Number: 2923 Packing group: III Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: C Risk Phrases: R 20/21/22 Harmful by inhalation, in contact with skin and if swallowed. R 34 Causes burns. Safety Phrases: S 22 Do not breathe dust. 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. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 37812-51-4: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 37812-51-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 37812-51-4 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

毒理学数据: 试验方法：腹腔 摄入剂量： 200毫克/千克 测试对象：啮齿动物-鼠 毒性类型：急性 毒性作用：详细的毒副作用没有报告以外的其他致死剂量值 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。 CHEMICAL IDENTIFICATION RTECS NUMBER : XV1050000 CHEMICAL NAME : p-Tolunitrile, alpha-(4-morpholinyl)- CAS REGISTRY NUMBER : 37812-51-4 LAST UPDATED : 199707 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C12-H14-N2-O MOLECULAR WEIGHT : 202.28 WISWESSER LINE NOTATION : T6N DOTJ A1R DCN HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 200 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD277-689

安全

• 危害码 (欧洲): C
• 危险品运输编码: 2923.0
• 危险类别: 8，6.1
• 海关编码: 2934999090

合成路线

110-91-8 17201-43-3 ~96% 37812-51-4

文献：LIVERPOOL SCHOOL OF TROPICAL MEDICINE; O'NEILL, Paul; BIAGINI, Giancarlo; WARD, Stephen A.; BERRY, Neil Graham; NIXON, Gemma; AMEWU, Richard K.; PIDATHALA, Chandrakala; HONG, Weiqian David; GIBBONS, Peter; LEUNG, Suet Ching; PACOREL, Benedicte; SHARMA, Raman; LAWRENSON, Alexandre S.; SHONE, Alison E.; SRIVASTAVA, Abhishek; WARMAN, Ashley J. Patent: WO2012/69856 A1, 2012 ; Location in patent: Page/Page column 67 ;

4394-85-8 874-86-2 ~95% 37812-51-4

文献：Chen, Wen-Xin; Zhang, Cai-Yun; Lu, Jian-Mei Journal of Chemical Research, 2013 , vol. 37, # 10 p. 611 - 614

110-91-8 105-07-7 ~79% 37812-51-4

文献：ELI LILLY AND COMPANY Patent: WO2007/28083 A2, 2007 ; Location in patent: Page/Page column 91 ; WO 2007/028083 A2

110-91-8 37812-44-5 ~% 37812-51-4

文献：Grochowski,E.; Boleslawska,T. Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques, 1972 , vol. 20, p. 405 - 409

上下游产品

上游产品  6
110-91-8 17201-43-3 4394-85-8 874-86-2
105-07-7 37812-44-5
下游产品  2
91271-84-0 82413-63-6

海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 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:20.0%
申报要素	品名, 成分含量, 用途
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%