1-苯基-1-氰基环戊烷

1-苯基-1-氰基环戊烷 基本信息
CAS号 77-57-6 分子式 C12H13N
分子量 171.23800 精确质量  171.10500
PSA  23.79000 LogP  3.02198

基本信息 展开↓

CAS号:
77-57-6
3D弹球模型:
立即前往扯扯看
分子式:
C12H13N
分子量:
171.23800
中文名称:
1-苯基-1-氰基环戊烷
英文名称:
1-Phenyl-1-cyclopentanecarbonitrile
中文别名:
1-苯基-1-氰基环戊烷;
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-Phenyl-1-cyclopentanecarbonitrile;
1-phenylcyclopentane-1-carbonitrile
精确分子量/精确质量:
171.10500
极性分子表面积/PSA:
23.79000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
EINECS:
201-038-2
InChI:
InChI=1/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2

生产制备方法及用途展开↓

制备方法


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。

合成制备方法


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。

用途简介


止咳药咳美芬、咳必清的中间体

用途


    止咳药咳美芬、咳必清的中间体

物化性质展开↓

外观与性状:
透明淡黄色液体
密度:
1.03
沸点:
135-140 °C (10 mmHg)
闪点:
113.5ºC
水溶解性:
不溶
折射率:
1.5325-1.5345
存储条件/存储方法:

密封贮藏,储存在阴凉、干燥地方。

稳定性相关:

与强氧化剂反应。

其它信息:

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

安全信息展开↓

包装等级:
III
风险类别:
6.1
海关代码:
29269095
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R20/21/22;R36/37/38
安全说明:
36/37/39-26
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 108-86-1

    溴代苯

  • +

  • 1309660-34-1

    1309660-34-1

  • ~92%

  • 77-57-6

    1-苯基-1-氰基环戊烷

  • 110-52-1

    1,4-二溴丁烷

  • +

  • 140-29-4

    氰化苄

  • ~85%

  • 77-57-6

    1-苯基-1-氰基环戊烷

  • 140-29-4

    氰化苄

  • +

  • 110-56-5

    1,4-二氯丁烷

  • ~75%

  • 77-57-6

    1-苯基-1-氰基环戊烷

MSDS 展开↓

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

分子结构与计算化学数据展开↓

计算化学数据


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

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  • 140-29-4

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  • 108-86-1

    溴代苯

  • 1309660-34-1

    N/A

  • 110-56-5

    1,4-二氯丁烷

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