2-正辛腈

  • 基本信息
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学

2-正辛腈 基本信息

中文名称:
2-正辛腈 
中文别名:
2-正辛腈 
英文名称:
Octanenitrile, 2-oxo-
英文别名:
heptanoyl cyanide;
EINECS 279-644-1;
2-Oxooctanenitrile;
Octanenitrile,2-oxo 
CAS No.:
80997-84-8
分 子 式:
C8H13NO
分 子 量:
139.19
精确分子量:
139.10000
PSA:
40.86000
MDL:
MFCD00001840
EINECS:
279-644-1
InChI:
The Key: PUWGZJVZERGZMD-UHFFFAOYSA-N
风险术语:
R20/21/22
安全术语:
S36/S37
分子结构式:
SDS:
查看

2-正辛腈 物化性质

密度:
0.88
沸点:
41ºC (1.5 mmHg)
闪点:
79ºC
折射率:
1.443-1.445
存储条件/存储方法:

 

密闭于0-6 ºC阴凉干燥环境中

稳定性相关:

 

遵照规定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):  0.88

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):41 /1.5 mmHg

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:1.443-1.445 

8.       闪点(ºC):79

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

2-正辛腈 安全信息

危险类别码:
R20/21/22
安全说明:
S36/37
安全标志:
:
危险标志:
Xn: Harmful;

2-正辛腈 毒理性

生态数据:

 

该物质对环境可能有危害,对水体应给予特别注意。

2-正辛腈 MSDS

Name: 2-Oxooctanenitrile tech. Material Safety Data Sheet
Synonym:
CAS: 80997-84-8
Section 1 - Chemical Product   MSDS Name:2-Oxooctanenitrile tech. Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
80997-84-8 2-Oxooctanenitrile, tech. 279-644-1
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.Harmful.Combustible liquid.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. The toxicological properties of this substance have not been fully investigated.
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:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
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 if cough or other symptoms appear.
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. Use only in a chemical fume hood.
Storage:
Keep away from sources of ignition. Store in a tightly closed container. Store in a dry area. Keep refrigerated. (Store below 4C/39F.)

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.
Exposure Limits CAS# 80997-84-8: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear a chemical apron.
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: clear brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 41 deg C @ 1.50mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 79 deg C ( 174.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .8880g/cm3
Molecular Formula: C8H13NO
Molecular Weight: 139.20

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, strong acids, strong reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 80997-84-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Oxooctanenitrile, tech. - 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# 80997-84-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 80997-84-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 80997-84-8 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

2-正辛腈 分子结构与计算化学数据

分子结构数据

1、   摩尔折射率:39.05

2、   摩尔体积(m3/mol):151.0

3、   等张比容(90.2K):363.7

4、   表面张力(dyne/cm):33.6

5、   极化率10-24cm3):15.48

计算化学数据

1.疏水参数计算参考值(XlogP):2.3

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:5

5.互变异构体数量:2

6.拓扑分子极性表面积40.9

7.重原子数量:10

8.表面电荷:0

9.复杂度:143

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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