16728-00-0

• 常用中文名：1-(4-甲氧基苯)-1'-环丙腈
• 常用英文名：1-(4-Methoxyphenyl)cyclopropanecarbonitrile
• CAS号：16728-00-0
• 分子式：C₁₁H₁₁NO
• 分子量：173.21100
• 发布时间：2019-02-06 07:20:33
• 更新时间：2024-01-12 15:08:12

名称

• 中文名: 1-(4-甲氧基苯)-1'-环丙腈
• 英文名: 1-(4-methoxy-phenyl)-cyclopropanecarbonitrile
• 中文别名: 1-(4-甲氧基苯基)-1-环丙胺甲腈; 1-(4-甲氧基苯基)环丙甲腈
• 英文别名: EINECS 240-786-4; MFCD00019212; 1-(4-Methoxyphenyl)-1-cyclopropanecarbonitrile; 1-(4-Methoxyphenyl)cyclopropanecarbonitrile; 1-(4-methoxyphenyl)cyclopropane-1-carbonitrile

物化性质

• 分子式: C₁₁H₁₁NO
• 分子量: 173.21100
• 精确质量: 173.08400
• PSA: 33.02000
• LogP: 2.25038
• 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：49.54

  2、 摩尔体积（m³/mol）：153.5

  3、 等张比容（90.2K）：398.6

  4、 表面张力（3.0 dyne/cm）：45.3

  5、 极化率（0.5 10 ^-24cm ³）：19.64

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.9

  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:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积33

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:228

  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：无可用

  2. 密度（g/mL,25/4℃）： 1.08

  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）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：1.5415-1.5435

  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: 1-(4-METHOXYPHENYL)-1-CYCLOPROPANE- CARBONITRILE Material Safety Data Sheet Synonym: CAS: 16728-00-0 Section 1 - Chemical Product MSDS Name:1-(4-METHOXYPHENYL)-1-CYCLOPROPANE- CARBONITRILE Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 16728-00-0 1-(4-METHOXYPHENYL)-1-CYCLOPROPANE- 240-786-4 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 The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation. 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. Skin: Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: 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. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing Media: Use agent most appropriate to extinguish fire. 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. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Storage: Store in a cool, dry place. Keep container closed when not in use. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels. Exposure Limits CAS# 16728-00-0: Personal Protective Equipment Eyes: Not available. Skin: Wear appropriate protective gloves and clothing to prevent skin exposure. Clothing: Wear appropriate protective clothing to minimize contact with skin. Respirators: Wear a NIOSH/MSHA or European Standard EN 149 approved full-facepiece airline respirator in the positive pressure mode with emergency escape provisions. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Not available. Color: Not available. Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 0 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: 1.0840g/cm3 Molecular Formula: C11H11NO Molecular Weight: 173.21 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Strong oxidants. Incompatibilities with Other Materials: Not available. Hazardous Decomposition Products: Irritating and toxic fumes and gases. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 16728-00-0 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-(4-METHOXYPHENYL)-1-CYCLOPROPANE- CARBONITRILE - 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. Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 16728-00-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 16728-00-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 16728-00-0 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

• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): S26;S36/S37/S39
• 海关编码: 2926909090

合成路线

104-47-2 107-04-0 ~57% 16728-00-0

文献：Fedorynski, Michal; Jonczyk, Andrzej Organic Preparations and Procedures International, 1995 , vol. 27, # 3 p. 355 - 359

96-49-1 104-47-2 ~47% 16728-00-0

文献：Arava, Veera Reddy; Siripalli, Udaya Bhaskara Rao; Dubey, Pramod Kumar Tetrahedron Letters, 2005 , vol. 46, # 42 p. 7247 - 7248

104-47-2 106-93-4 ~% 16728-00-0

文献：Pharmaceutical Chemistry Journal, , vol. 14, # 2 p. 114 - 118 Khimiko-Farmatsevticheskii Zhurnal, , vol. 14, # 2 p. 40 - 45

上下游产品

上游产品  4
104-47-2 107-04-0 96-49-1 106-93-4
下游产品  1
16728-01-1

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%