4-戊基苄腈

4-戊基苄腈 基本信息
CAS号 10270-29-8 分子式 C12H15N
分子量 173.25400 精确质量  173.12000
PSA  23.79000 LogP  3.29098

基本信息 展开↓

CAS号:
10270-29-8
3D弹球模型:
立即前往扯扯看
分子式:
C12H15N
分子量:
173.25400
中文名称:
4-戊基苄腈
英文名称:
4-PENTYLBENZONITRILE
中文别名:
4-戊基苄腈;
4-戊基苯甲腈
英文别名:
4-PENTYLBENZONITRILE;
4-n-Pentylbenzonitril;
4-Pentyl-Benzonitrile;
4-pentylbenzenecarbonitrile;
Benzonitrile,4-pentyl;
4-Pentyl-benzonitril;
p-amylbenzonitrile;
p-n-pentylbenzonitrile
精确分子量/精确质量:
173.12000
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。
InChI:
The Key: LGPQFJXPPKNHJU-UHFFFAOYSA-N

物化性质展开↓

密度:
0.95g/cm3
沸点:
278.9ºC at 760mmHg
闪点:
122.7ºC
折射率:
1.51
蒸汽压:
0.00414mmHg at 25°C
存储条件/存储方法:

密封于阴凉干燥处。

 

稳定性相关:

遵照规格使用和储存则不会分解。

其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4): 无可用

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: 无可用

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

安全信息展开↓

海关代码:
2926909090
危险类别码:
R20/21/22
安全说明:
S36/37
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 623-26-7

    对苯二腈

  • +

  • 10051-44-2

    己酸鈉

  • ~48%

  • 10270-29-8

    4-戊基苄腈

  • 623-26-7

    对苯二腈

  • +

  • 85-01-8

  • +

  • 10051-44-2

    己酸鈉

  • ~37%

  • 2510-55-6

    9-腈菲

  • +

  • 56666-55-8

    9,10-Dihydrophenanthrene-9-carbonitrile

  • 49763-65-7

    4-戊基苯甲酰氯

  • 10270-29-8

    4-戊基苄腈

毒理性展开↓

毒理学数据:

    毒性:对身体有害。

生态数据:

该物质对环境有危害,对水体应给予特别注意

MSDS 展开↓

Name: 4-Pentylbenzonitrile 97% Material Safety Data Sheet
Synonym:
CAS: 10270-29-8
Section 1 - Chemical Product   MSDS Name:4-Pentylbenzonitrile 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
10270-29-8 4-Pentylbenzonitrile 97% unlisted
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
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

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.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with 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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 10270-29-8: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C12H15N
Molecular Weight: 173

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 10270-29-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Pentylbenzonitrile - 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: NITRILES, LIQUID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
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 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 10270-29-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 10270-29-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 10270-29-8 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↓

分子结构数据


1、   摩尔折射率:54.46

2、   摩尔体积(cm3/mol):182.1

3、   等张比容(90.2K):451.5

4、   表面张力(dyne/cm):37.8

5、   极化率10-24cm3):21.59

计算化学数据


1.疏水参数计算参考值(XlogP):无

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:4

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:169

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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