17329-20-3

• 常用中文名：(1-乙基异氰)苯
• 常用英文名：(1-Isocyanoethyl)benzene
• CAS号：17329-20-3
• 分子式：C₉H₉N
• 分子量：131.17400
• 相关类别： 化学试剂 有机试剂 氰化物/腈
• 发布时间：2018-07-10 12:57:41
• 更新时间：2024-01-11 05:28:28

名称

• 中文名: alpha-甲基苄基异腈
• 英文名: (1-Isocyanoethyl)benzene
• 中文别名: A-甲基苄基异氰酸酯; ALPHA-甲基苯基异腈; Α-甲基苯异腈; (1-异氰基乙基)苯
• 英文别名: 1-isocyanoethylbenzene; MFCD02664589

物化性质

• 密度: 0.95
• 沸点: 98 °C (13.5018 mmHg)
• 分子式: C₉H₉N
• 分子量: 131.17400
• 精确质量: 131.07300
• LogP: 1.89760
• 折射率: 1.507-1.51
• 储存条件:

  遵照规定使用和储存则不会分解。

• 稳定性:

  遵照规定使用和储存则不会分解。

• 水溶解性: 不溶
• 分子结构:

  1、 摩尔折射率：40.35

  2、 摩尔体积（m³/mol）：132.8

  3、 等张比容（90.2K）：330.6

  4、 表面张力（3.0 dyne/cm）：38.3

  5、 极化率（0.5 10 ^-24cm ³）：15.99

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2

  2.氢键供体数量:0

  3.氢键受体数量:1

  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4.4

  7.重原子数量:10

  8.表面电荷:0

  9.复杂度:136

  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:1

  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：无可用

  2. 密度（g/mL,25/4℃）： 0.95

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：无可用

  5. 沸点（ºC,常压）：98/13.5018 mmHg

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：1.507-1.51

  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：不溶于水。

MSDS

Name: alpha-Methylbenzyl isocyanide 96% Material Safety Data Sheet Synonym: (1-Isocyanoethyl)benzene CAS: 17329-20-3 Section 1 - Chemical Product MSDS Name:alpha-Methylbenzyl isocyanide 96% Material Safety Data Sheet Synonym:(1-Isocyanoethyl)benzene Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 17329-20-3 alpha-Methylbenzylisocyanide 96% 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. Skin: Causes skin irritation. Harmful if absorbed through the skin. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. Metabolism may release cyanide, which may result in headache, dizziness, weakness, collapse, unconsciousness and possible death. Inhalation: Harmful if inhaled. Causes respiratory tract irritation. May be metabolized to cyanide which in turns act by inhibiting cytochrome oxidase impairing cellular respiration. Chronic: Exposure to small amounts of cyanide compounds over long periods of time is reported to cause loss of appetite, headache, weakness, nausea, dizziness, and symptoms of irritation of the upper respiratory tract and eyes. 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. Immediately 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. 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: 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. Will burn if involved in a fire. 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: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse. Storage: Store in a cool, dry place. Store in a tightly closed container. 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# 17329-20-3: Personal Protective Equipment Eyes: Wear chemical splash goggles. 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: Liquid Color: yellow Odor: stench pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 98 deg C @18hPa Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Insoluble. Specific Gravity/Density: 0.950 Molecular Formula: C9H9N Molecular Weight: 131.18 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. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 17329-20-3 unlisted. LD50/LC50: Not available. Carcinogenicity: alpha-Methylbenzylisocyanide - 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: TOXIC LIQUID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2810 Packing Group: III IMO Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2810 Packing Group: III RID/ADR Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2810 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. 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# 17329-20-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 17329-20-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 17329-20-3 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): Xn: Harmful;
• 风险声明 (欧洲): R20/21/22;R36/37/38
• 安全声明 (欧洲): 36/37/39-26
• WGK德国: 3
• RTECS号: LK8650000
• 海关编码: 2926909090

合成路线

67122-56-9 ~76% 19144-86-6 17329-20-3

文献：Journal of Organic Chemistry, , vol. 57, # 1 p. 229 - 234

19145-06-3 530-62-1 ~51% 17329-20-3

文献：Elan Pharmaceuticals, Inc.; Eli Lilly and Company Patent: US6211235 B1, 2001 ;

19145-06-3 ~% 17329-20-3

文献：Journal of the American Chemical Society, , vol. 110, # 5 p. 1581 - 1587

2627-86-3 ~% 17329-20-3

文献：Journal of the American Chemical Society, , vol. 110, # 5 p. 1581 - 1587

64-18-6 2627-86-3 ~% 17329-20-3

文献：Tetrahedron: Asymmetry, , vol. 1, # 8 p. 531 - 534

海关

海关编码	2926909090
中文概述	2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 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	HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%