2-溴-2-氰基-N,N-二甲基乙酰胺

2-溴-2-氰基-N,N-二甲基乙酰胺 基本信息
CAS号 15430-62-3 分子式 C5H7BrN2O
分子量 191.02600 精确质量  189.97400
PSA  44.10000 LogP  0.36168

基本信息 展开↓

CAS号:
15430-62-3
3D弹球模型:
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分子式:
C5H7BrN2O
分子量:
191.02600
中文名称:
2-溴-2-氰基-N,N-二甲基乙酰胺
英文名称:
2-Bromo-2-cyano-N,N-dimethylacetamide
中文别名:
2-溴-2-氰基-N,N-二甲基乙酰胺;
N,N-二甲基-2-溴-2-氰基乙酰胺;
2-(N,N-二甲基氨基甲酰基)-2-溴乙腈
英文别名:
2-Bromo-2-cyano-N,N-dimethylacetamide;
N,N-Dimethyl-2-bromo-2-cyanoacetamide;
Acetamide,2-bromo-2-cyano-N,N-dimethyl;
2-Brom-2-cyan-N,N-dimethyl-acetamid;
EINECS 239-441-0;
2-BROMO-2-CYANO-N,N-DIMETHYLACETAMIDE;
N,N-dimethyl-2-bromo-3-nitrilopropionamide;
2-Bromo-2-cyano-N,N-dimethylacetamid
精确分子量/精确质量:
189.97400
极性分子表面积/PSA:
44.10000
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:
239-441-0
InChI:
The Key: HLAJXHYCSPHGGI-UHFFFAOYSA-N

物化性质展开↓

密度:
1.56g/cm3
熔点:
57ºC
沸点:
135ºC / 3mmHg
闪点:
89.3ºC
折射率:
1.509
蒸汽压:
0.0933mmHg at 25°C
其它信息:

1. 性状:未确定

2. 密度(g/mL,25/4):未确定

3. 相对蒸汽密度(g/mL,空气=1未确定

4. 熔点(ºC):57

5. 沸点(ºC,常压):135

6. 沸点(ºC,5.2kPa): 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↓

海关代码:
2926909090
危险类别码:
36/37/38
安全说明:
26-36/37/39
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。
:

化学图谱

  1. 2-溴-2-氰基-N,N-二甲基乙酰胺红外图谱(IR1)

  2. 2-溴-2-氰基-N,N-二甲基乙酰胺红外图谱(IR2)

  3. 2-溴-2-氰基-N,N-二甲基乙酰胺核磁图(13CNMR)

  4. 2-溴-2-氰基-N,N-二甲基乙酰胺核磁图(1HNMR)

  5. 2-溴-2-氰基-N,N-二甲基乙酰胺质谱(MS)

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MSDS 展开↓

  2-Bromo-2-cyano-N,N-dimethylacetamide
  SAFETY DATA SHEET

Section 1. IDENTIFICATION OF THE SUBSTANCE OR MIXTURE AND OF THE SUPPLIER
  Product name:        2-Bromo-2-cyano-N,N-dimethylacetamide    

Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
    Category 4
  Acute toxicity (Oral)
  Acute toxicity (Dermal)        Category 4    
    Category 4
  Acute toxicity (Inhalation)
  Skin corrosion/irritation        Category 2    
    Category 2A
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statement        Harmful by inhalation, in contact with skin and if swallowed    
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements
  [Prevention]        Avoid breathing.    
    Use only outdoors or in a well-ventilated area.
    Do not eat, drink or smoke when using this product.
    Wash hands thoroughly after handling.
    Wear protective gloves and eye/face protection.
    IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
  [Response]
    breathing. Call a POISON CENTER or doctor/physician if you feel unwell.
    IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
    Rinse mouth.
    IF IN EYES: 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.
    IF ON SKIN: Gently wash with plenty of soap and water.
    If skin irritation occurs: Get medical advice/attention.
    Wash contaminated clothing before reuse.
    Call a POISON CENTER or doctor/physician if you feel unwell.
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government
  2-Bromo-2-cyano-N,N-dimethylacetamide

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Component(s):        2-Bromo-2-cyano-N,N-dimethylacetamide    
  Percent:        >90.0%(GC)    
  CAS Number:        15430-62-3    
  Synonyms:        N,N-Dimethyl-2-bromo-2-cyanoacetamide , 2-(N,N-Dimethylcarbamoyl)-2-    
    bromoacetonitrile
  Chemical Formula:        C5H7BrN2O    

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.    
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, water spray, carbon dioxide.    
  media:
  Specific hazards:        Take care as it may decompose upon combustion or in high temperatures to    
    generate poisonous fume.
  Specific methods:        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
    Use personal protective equipment. Keep people away from and upwind of spill/leak.
  Personal precautions,
  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
  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.    
  Storage
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store under inert gas.
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Law is followed.    
  2-Bromo-2-cyano-N,N-dimethylacetamide

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust as possible so that workers should not be    
    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.
  Hand protection:        Impervious gloves.    
    Safety goggles. A face-shield, if the situation requires.
  Eye protection:
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
    crystal - powder
  Form:
  Color:        White - Pale yellow    
    No data available
  Odor:
  pH: No data available
  Melting point/freezing point:57 °C
  Boiling Point/Range:        135 °C/0.4kPa    
  Flash Point:        No data available    
  Explosive limits
    No data available
  Lower:
  Upper:        No data available    
    No data available
  Density:
  Solubility:        Soluble in : Methanol    

Section 10. STABILITY AND REACTIVITY
  Stability:        Stable under proper conditions.    
  Reactivity:        No special reactivity has been reported.    
  Conditions to avoid:        Air-sensitive    
  Incompartible materials: oxidizing agents
  Hazardous Decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Hydrogen bromide,
    Hydrogen cyanide
  Products:

Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
    No data available
  NTP =
  Reproductive toxicity:        No data available    

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):
  Mobillity in soil
  log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
  2-Bromo-2-cyano-N,N-dimethylacetamide

Section 12. ECOLOGICAL INFORMATION
  Henry's Law        No data available    
  constant(PaM3/mol):

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    
    Not Listed
  UN-No:

Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26,
  2002): 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


   摩尔折射率:36.56

2、   摩尔体积(m3/mol):122.3

3、   等张比容(90.2K):319.6

4、   表面张力(dyne/cm):46.5

5、   极化率10-24cm3):14.49

计算化学数据


1.疏水参数计算参考值(XlogP):0.5

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:1

5.互变异构体数量:无

6.拓扑分子极性表面积44.1

7.重原子数量:9

8.表面电荷:0

9.复杂度:158

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:1

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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