癸二腈

癸二腈 基本信息
CAS号 4543-66-2 分子式 C12H20N2
分子量 192.30100 精确质量  192.16300
PSA  47.58000 LogP  3.93456

基本信息 展开↓

CAS号:
4543-66-2
3D弹球模型:
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分子式:
C12H20N2
分子量:
192.30100
中文名称:
癸二腈
英文名称:
Dodecanedinitrile
中文别名:
癸二腈;
1,10-二氰癸烷;
十二烷二腈
英文别名:
Dodecanedinitrile;
DODECANEDINITRILE;
1,10-Dicyanodecane;
1,10-Decanedicarbonitrile
精确分子量/精确质量:
192.16300
极性分子表面积/PSA:
47.58000
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:
MFCD00013818
EINECS:
224-899-6
BRN:
1757752
InChI:
The Key: AVQYXBDAZWIFTO-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
无色液体
密度:
0,898 g/cm3
熔点:
21°C
沸点:
195°C 8mm
闪点:
202°C
折射率:
1.4510
存储条件/存储方法:

 常温,避光,通风干燥处,密封保存

稳定性相关:

常温常压下稳定

其它信息:

1.       性状:无色液体

2.       密度:0.898

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):16-19

5.       沸点(ºC,常压):不确定

6.       沸点(ºC,8mmHg):195

7.       折射率:不确定

8.       闪点(ºC):202

9.       比旋光度(ºC=1, Toluene):不确定

10.    燃点(ºC):202

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

安全信息展开↓

海关代码:
2926909090
危险类别码:
R20/21/22
安全说明:
S26-S36/37/39
RTECS号:
JR2350000
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。
:

合成路线查看所有的合成路线

  • 6621-59-6

    6-溴己腈

  • ~90%

  • 4543-66-2

    癸二腈

  • 137042-72-9

    11-cyano-N-methoxyundecanimidoyl bromide

  • ~89%

  • 4543-66-2

    癸二腈

  • 2783-17-7

    1,12-二氨基十二烷

  • ~88%

  • 4543-66-2

    癸二腈

化学图谱

  1. 1,10-二氰癸烷红外图谱(IR1)

  2. 1,10-二氰癸烷质谱(MS)

  3. 1,10-二氰癸烷Raman光谱

上一页 1/4 下一页

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
JR2350000
CHEMICAL NAME :
Dodecanedinitrile
CAS REGISTRY NUMBER :
4543-66-2
BEILSTEIN REFERENCE NO. :
1757752
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C12-H20-N2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology, Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1- 1990- Volume(issue)/page/year: 1,7,1990
毒理学数据:

1、急性毒性:大鼠口径LDLo3400 mg/kg
2主要的刺激性影响

在皮肤上面:可能引起发炎

   在眼睛上面:可能引起发炎

致敏作用:没有已知的敏化影响

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

  Dodecanedinitrile      Revision number: 6    
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        Dodecanedinitrile    
    
  Revision number:        6    

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Acute toxicity (Oral)        Category 5    
    Category 2
  Skin corrosion/irritation
  Serious eye damage/eye irritation        Category 2A    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statements        May be harmful if swallowed    
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements:
    Wash hands thoroughly after handling.
  [Prevention]
    Wear protective gloves/eye protection/face protection.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
  [Response]
    if present and easy to do. Continue rinsing.
    If eye irritation persists: Get medical advice/attention.
    IF ON SKIN: Gently wash with plenty of soap and water.
    If skin irritation occurs: Get medical advice/attention.
    Take off contaminated clothing and wash before reuse.
    Call a POISON CENTER or doctor/physician if you feel unwell.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        Dodecanedinitrile    
  Percent:        >98.0%(GC)    
  CAS Number:        4543-66-2    
    1,10-Dicyanodecane
  Synonyms:
  Chemical Formula:        C12H20N2    
  Dodecanedinitrile

Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Call a POISON CENTER or doctor/physician if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
  Ingestion:        Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.    
    A rescuer should wear personal protective equipment, such as rubber gloves and air-
  Protection of first-aiders:
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, water spray, carbon dioxide.    
  media:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use personal protective equipment. Keep people away from and upwind of spill/leak.    
  protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
  emergency procedures: roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a local exhaust if dust or aerosol will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Comply with laws.    

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
    Install a closed system or local exhaust as possible so that workers should not be
  Engineering controls:
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Dust respirator, self-contained breathing apparatus(SCBA), supplied air respirator,
    etc. Use respirators approved under appropriate government standards and follow
    local and national regulations.
    Impervious gloves.
  Hand protection:
  Eye protection:        Safety goggles. A face-shield, if the situation requires.    
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.
  Dodecanedinitrile

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
  Form:        Crystal- Lump    
    White - Very pale yellow
  Colour:
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:21°C (Freezing point)
    No data available
  Boiling point/range:
  Flash point:        No data available    
  Flammability or explosive
  limits:
    No data available
  Lower:
  Upper:        No data available    
    No data available
  Relative density:
  Solubility(ies):
    No data available
  [Water]
  [Other solvents]        No data available    
    420°C
  Autoignition temperature:
  Other data:        The product is a liquid when ambient temperature is above melting point or due to    
    supercooling.

Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
  products:

Section 11. TOXICOLOGICAL INFORMATION
    orl-rat LDLo:3400 mg/kg
  Acute Toxicity:
  Skin corrosion/irritation: No data available
    No data available
  Serious eye
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
    No data available
  IARC =
  NTP =        No data available    
    No data available
  Reproductive toxicity:
  RTECS Number:        JR2350000    

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
  Henry's Law        No data available    
  constant(PaM3/mol):
  Dodecanedinitrile

Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
    with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
    Observe all federal, state and local regulations when disposing of the substance.

Section 14. TRANSPORT INFORMATION
  Hazards Class:        Does not correspond to the classification standard of the United Nations    
  UN-No:        Not listed    

Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.


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:57.47

2、   摩尔体积(m3/mol):213.3

3、   等张比容(90.2K):526.1

4、   表面张力(dyne/cm):36.9

5、   极化率10-24cm3):22.78

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:2

4.可旋转化学键数量:9

5.互变异构体数量:无

6.拓扑分子极性表面积47.6

7.重原子数量:14

8.表面电荷:0

9.复杂度:179

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

上下游相关产品

上游产品

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  • 2783-17-7

    1,12-二氨基十二烷

  • 137042-72-9

    11-cyano-N-methoxyundecanimidoyl bromide

  • 6621-59-6

    6-溴己腈

  • 137042-77-4

    11-cyano-N-methoxyundecanamide

  • 4224-62-8

    6-氯己酸

下游产品

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  • 693-23-2

    十二烷二酸

  • 5675-51-4

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