2-氰基丙酸乙酯

2-氰基丙酸乙酯 基本信息
CAS号 1572-99-2 分子式 C6H9NO2
分子量 127.14100 精确质量 　127.06300
PSA 　50.09000 LogP 　0.70918
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
1572-99-2
3D弹球模型：
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分子式：
C6H9NO2
分子量：
127.14100
中文名称：
2-氰基丙酸乙酯
英文名称：
ethyl 2-cyanopropionate
中文别名：
2-氰基丙酸乙酯;
2-氰基-2-甲基丙酸乙酯;
(R)-(-)-1-phenylpropan-2-ol;
(R)-1-Phenyl-2-Propanol;
2-methyleneglutaronitrile;
methyl 8-hydroxyquinoline-2-carboxylate;
8-hydroxyquinoline-2-carboxylate;
8-HYDROXYQUINOLINE-2-CARBOXYLIC ACID;
alpha-Ethyl-alpha-methylbenzyl alcohol;
2-Phenylbutan-2-ol;
2-phenyl-2-butanol;
二甘醇一异辛醚;
二甘醇异辛醚;
异辛基卡必醇;
一缩二乙二醇单异辛醚;
一缩二乙二醇一异辛醚;
二乙二醇单(2-乙基已基)醚;
二乙二醇一(2-乙基已基)醚;
二乙二醇(2-乙基已基)醚;
二甘醇单(2-乙己基)醚;
二甘醇一(2-乙己基)醚;
二甘醇(2-乙己基)醚;
2-乙己基卡必醇;
2-{(2-[(2-乙基己基)氧基]乙氧基}乙醇;
一缩二乙二醇单(2-乙基已基)醚;
一缩二乙二醇一(2-乙基已基)醚;
二乙二醇单辛醚
英文别名：
ethyl 2-cyanopropionate;
Ethyl 2-Cyanopropionate;
2-Cyanopropionic Acid Ethyl Ester;
ethyl 2-cyanopropanoate;
Ethyl 2-cyanopropanoate
精确分子量/精确质量：
127.06300
极性分子表面积/PSA：
50.09000
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：
216-393-9
InChI：
InChI=1/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3

物化性质展开↓

密度：
1.01 g/cm3
沸点：
194.5ºC at 760 mmHg
闪点：
78.9ºC
折射率：
1.418
蒸汽压：
0.441mmHg at 25°C
其它信息：

1.       性状：未确定。

2.       密度（g/mL,25/4℃）： 1.01

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：未确定

5.       沸点（ºC,常压）：193

6.       沸点（ºC,5.2kPa）： 未确定

7.       折射率： 1.418

8.       闪点（ºC）： 96

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：
R20/21/22
安全说明：
23-36/37/39
安全标志：
S23:不要吸入蒸汽。
:

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MSDS 展开↓

  Ethyl 2-Cyanopropionate      Revision number: 5    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        Ethyl 2-Cyanopropionate    
    
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Acute toxicity (Oral)        Category 3    
    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        Danger    
  Hazard statements        Toxic if swallowed    
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements:
    Do not eat, drink or smoke when using this product.
  [Prevention]
    Wash hands thoroughly after handling.
    Wear protective gloves/eye protection/face protection.
  [Response]        IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. 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.
    Take off contaminated clothing and wash before reuse.
  [Storage]        Store locked up.    
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government.
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
    Ethyl 2-Cyanopropionate
  Components:
  Ethyl 2-Cyanopropionate
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Percent:        >95.0%(GC)    
  CAS Number:        1572-99-2    
  Synonyms:        2-Cyanopropionic Acid Ethyl Ester    
  Chemical Formula:        C6H9NO2    
Section 4. FIRST AID MEASURES
    Remove victim to fresh air and keep at rest in a position comfortable for breathing.
  Inhalation:
    Get medical advice/attention if you feel unwell.
    Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
  Skin contact:
    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:        Immediately call a POISON CENTER or doctor/physician. 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:
  Unsuitable extinguishing Solid streams of water
  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
    Use extra personal protective equipment (self-contained breathing apparatus). Keep
  Personal precautions,
  protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non-
  emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
  containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
  up: material should be promptly disposed of, in accordance with 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 generation of vapour or mist. Wash hands and face thoroughly after
    handling.
    Use a closed system if possible. Use a ventilation, local exhaust if vapour 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 under inert gas.
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
    Air-sensitive
  Ethyl 2-Cyanopropionate
Section 7. HANDLING AND STORAGE
  Packaging material:        Comply with laws.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust. Also install safety shower and eye bath.    
  Personal protective equipment
  Respiratory protection: Half or full facepiece 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.    
  Eye protection:        Safety goggles. A face-shield, if the situation requires.    
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Liquid    
  Form:        Clear    
  Colour:        Colorless - Slightly pale yellow    
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
  Boiling point/range:        193°C    
  Flash point:        96°C    
  Flammability or explosive
  limits:
    No data available
  Lower:
  Upper:        No data available    
    1.01
  Relative density:
  Solubility(ies):
  [Water]        No data available    
  [Other solvents]        No data available    
Section 10. STABILITY AND REACTIVITY
    Stable under proper conditions.
  Chemical stability:
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents, Acids, Bases
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), 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    
  NTP =        No data available    
  Reproductive toxicity:        No data available    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
    No data available
  Crustacea:
  Algae:        No data available    
  Persistence / degradability: No data available
  Ethyl 2-Cyanopropionate
Section 12. ECOLOGICAL INFORMATION
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
    No data available
  Log Pow:
  Soil adsorption (Koc):        No data available    
    No data available
  Henry's Law
  constant(PaM3/mol):
Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to 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
    6.1: Toxic substance.
  Hazards Class:
  UN-No:        3276    
    Nitriles, liquid, toxc, n.o.s.
  Proper shipping name:
  Packing group:        III    
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：31.49

2、   摩尔体积（m3/mol）：124.8

3、   等张比容（90.2K）：301.2

4、   表面张力（dyne/cm）：33.9

5、   极化率（10-24cm3）：12.48

计算化学数据

1.疏水参数计算参考值（XlogP）:0.9

2.氢键供体数量:0

3.氢键受体数量:3

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积50.1

7.重原子数量:9

8.表面电荷:0

9.复杂度:144

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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