1-(4-甲氧基苯基)-1-环己烷甲腈

1-(4-甲氧基苯基)-1-环己烷甲腈 基本信息
CAS号 36263-51-1 分子式 C14H17NO
分子量 215.29100 精确质量  215.13100
PSA  33.02000 LogP  3.42068

基本信息 展开↓

CAS号:
36263-51-1
3D弹球模型:
立即前往扯扯看
分子式:
C14H17NO
分子量:
215.29100
中文名称:
1-(4-甲氧基苯基)-1-环己烷甲腈
英文名称:
1-(4-METHOXYPHENYL)-1-CYCLOHEXANECARBONITRILE
中文别名:
1-(4-甲氧基苯基)-1-环己烷甲腈;
1-(4-甲氧基苯基)-1-环己烷腈
英文别名:
1-(4-METHOXYPHENYL)-1-CYCLOHEXANECARBONITRILE;
1-(4-methoxyphenyl)cyclohexane-1-carbonitrile;
1-(4-Methoxyphenyl)-1-cyclohexanecarbonitrile
精确分子量/精确质量:
215.13100
极性分子表面积/PSA:
33.02000
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。
贝尔斯坦号/MDL:
MFCD00021282
EINECS:
252-938-7
BRN:
2941304
InChI:
The Key: YQXUSXSQFVWPRQ-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
无色至黄色-棕色低熔点固体
密度:
1.0778
熔点:
40-45ºC
沸点:
176-179ºC (2 torr)
闪点:
152.6ºC
折射率:
1.538
存储条件/存储方法:

密封、阴凉、干燥、通风保存

稳定性相关:

常规情况下不会分解,没有危险反应

其它信息:

1.       性状:固体

2.       密度(g/mL,20):未确定

3.       相对蒸汽密度(g/mL,空气=1): 未确定

4.       熔点(ºC):40-43

5.       沸点(ºC,常压): 未确定

6.       沸点(ºC,17mm hg):未确定

7.       折射率:未确定

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,25ºC):未确定

12.    饱和蒸气压(kPa,60ºC): 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↓

包装等级:
III
风险类别:
6.1
海关代码:
2926909090
危险类别码:
R20/21/22
安全说明:
S24/25
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

  • +

  • 17138-79-3

    环己醇, 1-(4-甲氧苯基)-

  • ~93%

  • 36263-51-1

    1-(4-甲氧基苯基)-1-环己烷甲腈

  • 7677-24-9

    三甲基氰硅烷

  • +

  • 20758-60-5

    1-(cyclohexen-1-yl)-4-methoxybenzene

  • ~92%

  • 36263-51-1

    1-(4-甲氧基苯基)-1-环己烷甲腈

  • 104-92-7

    4-溴苯甲醚

  • +

  • 766-05-2

    环己甲腈

  • ~90%

  • 36263-51-1

    1-(4-甲氧基苯基)-1-环己烷甲腈

毒理性展开↓

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 1-(4-Methoxyphenyl)-1-Cyclohexane-Carbonitrile 95% Material Safety Data Sheet
Synonym:
CAS: 36263-51-1
Section 1 - Chemical Product   MSDS Name:1-(4-Methoxyphenyl)-1-Cyclohexane-Carbonitrile 95% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
36263-51-1 1-(4-Methoxyphenyl)-1-Cyclohexanecarbo 95 252-938-7
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. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. 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: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
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:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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 agent most appropriate to extinguish fire. 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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. 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. Keep container tightly closed. 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 36263-51-1: 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:
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: Solid
Color: colorless
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 44.00 - 46.00 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:
Molecular Formula: C14H17NO
Molecular Weight: 215.29

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# 36263-51-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(4-Methoxyphenyl)-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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 36263-51-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 36263-51-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 36263-51-1 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2926909090

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
摘要/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%

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):3.5

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:16

8.表面电荷:0

9.复杂度:264

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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