77-57-6

• 常用中文名：1-苯基环戊烷甲腈
• 常用英文名：1-Phenylcyclopentanecarbonitrile
• CAS号：77-57-6
• 分子式：C₁₂H₁₃N
• 分子量：171.23800
• 相关类别： 化学试剂 有机试剂 氰化物/腈
• 发布时间：2018-09-07 08:06:32
• 更新时间：2024-01-14 18:54:34

• 止咳药咳美芬、咳必清的中间体

名称

• 中文名: 1-苯基-1-氰基环戊烷
• 英文名: 1-Phenyl-1-cyclopentanecarbonitrile
• 中文别名: 1-苯基环戊腈; 1-苯基环戊烷甲腈; 1-苯基-1-环戊烷甲腈
• 英文别名: 1-phenylcyclopentane-1-carbonitrile; EINECS 201-038-2

物化性质

• 密度: 1.03
• 沸点: 135-140 °C (10 mmHg)
• 分子式: C₁₂H₁₃N
• 分子量: 171.23800
• 闪点: 113.5ºC
• 精确质量: 171.10500
• PSA: 23.79000
• LogP: 3.02198
• 外观性状: 透明淡黄色液体
• 折射率: 1.5325-1.5345
• 储存条件:

  密封贮藏，储存在阴凉、干燥地方。

• 稳定性:

  与强氧化剂反应。

• 水溶解性: 不溶
• 计算化学:

  1.疏水参数计算参考值（XlogP）:3

  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23.8

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:211

  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：浅黄色液体

  2. 密度（g/mL,25℃）：1.03

  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,10mmHg）：134-140

  7. 折射率：1.5325-1.5345

  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,20ºC）：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：与水不溶

MSDS

Name: 1-PHENYL-1-CYCLOPENTANECARBONITRILE Material Safety Data Sheet Synonym: CAS: 77-57-6 Section 1 - Chemical Product MSDS Name:1-PHENYL-1-CYCLOPENTANECARBONITRILE Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 77-57-6 1-PHENYL-1-CYCLOPENTANECARBONITRILE 201-038-2 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. Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant 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. Section 7 - HANDLING and STORAGE Handling: Not available. Storage: Not available. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits. Exposure Limits CAS# 77-57-6: 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: 135.0 - 142.0 deg C @ 10.00mmHg Freezing/Melting Point: 0 deg C Autoignition Temperature: Not available. Flash Point: > 110 deg C (> 230.00 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C12H13N Molecular Weight: 171.24 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Not available. Incompatibilities with Other Materials: Strong oxidizing agents - strong bases. Hazardous Decomposition Products: Not available. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 77-57-6 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-PHENYL-1-CYCLOPENTANECARBONITRILE - 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. Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 77-57-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 77-57-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 77-57-6 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

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
• 危险品运输编码: 3276
• WGK德国: 3
• 包装等级: III
• 危险类别: 6.1
• 海关编码: 29269095

合成路线

110-52-1 140-29-4 ~85% 77-57-6

文献：US2014/38990 A1, ; Paragraph 0211-0212 ;

108-86-1 1309660-34-1 ~92% 77-57-6

文献：Angewandte Chemie - International Edition, , vol. 50, # 19 p. 4470 - 4474

140-29-4 110-56-5 ~75% 77-57-6

文献：Organic Preparations and Procedures International, , vol. 23, # 2 p. 153 - 156

140-29-4 ~% 77-57-6

文献：Journal of the American Chemical Society, , vol. 69, p. 2902,2904

28247-14-5 ~% 77-57-6

文献：Angewandte Chemie - International Edition, , vol. 50, # 19 p. 4470 - 4474

制备

1,4-二溴丁烷与氰苄经环合反应而得。将氰苄加入干燥的反应锅内，搅拌下加入氢氧化钠，加热升温至50 -55 ℃ ，保温2h，缓缓加入1,4-二溴丁烷。加毕，自然升温至85 -90 ℃ ，保温4h，加水分层，取油层减压蒸馏，得1-苯基-1-氰基环戊烷。

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%