1-(4-甲基苯基)-1-环己腈

1-(4-甲基苯基)-1-环己腈 基本信息
CAS号 1206-13-9 分子式 C14H17N
分子量 199.29100 精确质量  199.13600
PSA  23.79000 LogP  3.72048

基本信息 展开↓

CAS号:
1206-13-9
3D弹球模型:
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分子式:
C14H17N
分子量:
199.29100
中文名称:
1-(4-甲基苯基)-1-环己腈
英文名称:
1-(4-Methylphenyl)-1-cyclohexanecarbonitrile
中文别名:
1-(4-甲基苯基)-1-环己腈;
1-对甲苯基环己腈
英文别名:
1-(4-Methylphenyl)-1-cyclohexanecarbonitrile;
1-(P-TOLYL)-1-CYCLOHEXANECARBONITRILE;
1-(4-methylphenyl)cyclohexane-1-carbonitrile;
1-(p-Tolyl)cyclohexanecarbonitrile
精确分子量/精确质量:
199.13600
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:
214-888-4
InChI:
The Key: JFUXEEYLCATFIB-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
透明无色至淡黄色液体
密度:
1
沸点:
342.6ºC at 760 mmHg
闪点:
128.1ºC
折射率:
1.5302-1.5322
蒸汽压:
7.43E-05mmHg at 25°C
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。

稳定性相关:

常温常压下稳定,避免与不相容材料接触。

与强氧化剂反应。

其它信息:

1.     性状:黄色或无色透明液体

2.     密度(g/mL,25):1

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,12mmHg):未确定

7.     折射率(n20/D):1.5302-1.5322

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,55ºC):未确定

12.  饱和蒸气压(kPa,25ºC):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:未确定

安全信息展开↓

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

  • 7677-24-9

    三甲基氰硅烷

  • +

  • 1821-23-4

    1-(cyclohexen-1-yl)-4-methylbenzene

  • ~78%

  • 1206-13-9

    1-(4-甲基苯基)-1-环己腈

  • 2947-61-7

    对甲基苯乙腈

  • 1206-13-9

    1-(4-甲基苯基)-1-环己腈

  • 2947-61-7

    对甲基苯乙腈

  • +

  • 111-24-0

    二溴戊烷

  • 1206-13-9

    1-(4-甲基苯基)-1-环己腈

毒理性展开↓

生态数据:

对环境有危害,对水体有污染,禁止进入水体。

MSDS 展开↓

Name: 1-(4-Methylphenyl)-1-cyclohexanecarbonitrile 97% Material Safety Data Sheet
Synonym: 1-(4-Methylphenyl)cyclohexanecarbonitril
CAS: 1206-13-9
Section 1 - Chemical Product   MSDS Name:1-(4-Methylphenyl)-1-cyclohexanecarbonitrile 97% Material Safety Data Sheet
Synonym:1-(4-Methylphenyl)cyclohexanecarbonitril

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1206-13-9 1-(4-Methylphenyl)-1-cyclohexanecarbon 97 214-888-4
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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. 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.
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:

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 water spray, dry chemical, carbon dioxide, or appropriate 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. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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# 1206-13-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Clear liquid
Color: clear, colorless
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: 1.0060g/cm3
Molecular Formula: C14H17N
Molecular Weight: 199.29

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1206-13-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(4-Methylphenyl)-1-cyclohexanecarbonitrile - 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# 1206-13-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1206-13-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1206-13-9 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):3.9

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:15

8.表面电荷:0

9.复杂度:246

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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