1-氯乙基乙基碳酸酯

1-氯乙基乙基碳酸酯 基本信息
CAS号 50893-36-2 分子式 C5H9ClO3
分子量 152.57600 精确质量  152.02400
PSA  35.53000 LogP  1.74430

基本信息 展开↓

CAS号:
50893-36-2
3D弹球模型:
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分子式:
C5H9ClO3
分子量:
152.57600
中文名称:
1-氯乙基乙基碳酸酯
英文名称:
1-Chloroethyl ethyl carbonate
中文别名:
1-氯乙基乙基碳酸酯;
碳酸-1-氯乙基乙酯;
1-氯乙基碳酸乙酯
英文别名:
1-Chloroethyl ethyl carbonate;
CEEC;
1-Chlorodiethyl Carbonate;
Carbonic Acid 1-Chloroethyl Ethyl Ester;
1-Chloroethylethylcarbonate;
CARBONIC ACID 1-CHLOROETHYL ETHYL ESTER;
ethyl chloroethyl carbonate;
1-chloroethy ethyl carbonate;
Carbonic acid 1-chloroethyl=ethyl;
1-Chloroethyl Ethyl Carbonate;
1-CHLORODIETHYL CARBONATE;
Carbonic acid ethyl 1-chloroethyl ester;
1-Ethoxycarbonyloxyethyl chloride
精确分子量/精确质量:
152.02400
极性分子表面积/PSA:
35.53000
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:
MFCD00040523
EINECS:
256-832-1
PubChem:
24853793
BRN:
3536477
InChI:
InChI=1/C5H9ClO3/c1-3-8-5(7)9-4(2)6/h4H,3H2,1-2H3/t4-/m1/s1

生产制备方法及用途展开↓

制备方法


用作坎地沙坦酯、头孢替安酯等药物中间体

用途简介


用途


用作坎地沙坦酯、头孢替安酯等药物中间体

物化性质展开↓

密度:
1.136 g/mL at 20 °C(lit.)
熔点:
159-161°C
沸点:
159-161 °C(lit.)
闪点:
65°C
折射率:
n20/D 1.413
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

 

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应

 

其它信息:

1.       性状:未确定

2.       密度(g/mL,20ºC):1.136

3.       相对蒸汽密度(g/mL,空气=1): 未确定

4.       熔点(ºC):159-161

5.       沸点(ºC):159-161

6.       沸点(ºC0.15mm hg):未确定

7.       折射率:n20/D 1.413

8.       闪点(°C):65°C

9.       比旋光度(ºC):未确定

10.    自燃点或引燃温度(ºC): 未确定

11.    蒸气压(kPa,20ºC):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:
2920909090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S26-S28
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。
S28:接触皮肤之后,立即使用大量皂液洗涤。
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 64-17-5

    乙醇

  • +

  • 50893-53-3

    1-氯乙基氯甲酸酯

  • ~94%

  • 50893-36-2

    1-氯乙基乙基碳酸酯

  • 185145-48-6

    ethyl 1-phenylsulfanylethyl carbonate

  • ~62%

  • 50893-36-2

    1-氯乙基乙基碳酸酯

  • 541-41-3

    氯甲酸乙酯

  • +

  • 75-07-0

    乙醛

  • ~48%

  • 50893-36-2

    1-氯乙基乙基碳酸酯

化学图谱

  1. 1-氯乙基碳酸乙酯质谱(MS)

  2. 1-氯乙基碳酸乙酯核磁图(13CNMR)

  3. 1-氯乙基碳酸乙酯核磁图(1HNMR)

  4. 1-氯乙基碳酸乙酯红外图谱(IR1)

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毒理性展开↓

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

  1-Chloroethyl Ethyl Carbonate      Revision number: 5    
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        1-Chloroethyl Ethyl Carbonate    
    
  Revision number:        5    

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS
    Category 4
  Flammable liquids
  HEALTH HAZARDS
    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        Combustible liquid    
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements:
    Keep away from flames and hot surfaces.
  [Prevention]
    Wash hands thoroughly after handling.
    Wear protective gloves and eye/face protection.
  [Response]        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 in a well-ventilated place. Keep cool.    
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        1-Chloroethyl Ethyl Carbonate    
  Percent:        >98.0%(GC)    
    50893-36-2
  CAS Number:
  Synonyms:        Carbonic Acid 1-Chloroethyl Ethyl Ester , 1-Chlorodiethyl Carbonate    
  1-Chloroethyl Ethyl Carbonate

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Chemical Formula:        C5H9ClO3    

Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Get medical advice/attention 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.
    Get medical advice/attention if you feel unwell. Rinse mouth.
  Ingestion:
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  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
  Personal precautions,        Use personal protective equipment. Keep people away from and upwind of spill/leak.    
  protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled
  emergency procedures: 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.
  Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in
    case of a fire. Use spark-proof tools and explosion-proof equipment.
  hazards:

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. Keep away from flames and hot surfaces. Take
    measures to prevent the build up of electrostatic charge. Use explosion-proof
    equipment. Wash hands and face thoroughly after handling.
    Use a closed system, ventilation.
  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, dark and well-ventilated place.    
    Store under inert gas.
    Protect from moisture.
    Store away from incompatible materials such as oxidizing agents.
    Moisture-sensitive
    Comply with laws.
  Packaging material:
  1-Chloroethyl Ethyl Carbonate

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: Vapor respirator. Follow local and national regulations.
    Protective gloves.
  Hand protection:
  Eye protection:        Safety glasses. A face-shield, if the situation requires.    
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Liquid    
  Form:        Clear    
    Colorless - Slightly pale yellow
  Colour:
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
  Boiling point/range:        160°C    
  Flash point:        62°C    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        1.14    
  Solubility(ies):
    No data available
  [Water]
  [Other solvents]        No data available    

Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
    Open flame
  Conditions to avoid:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Hydrogen chloride
  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:
    No data available
  IARC =
  NTP =        No data available    
  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):
  Mobility in soil
  1-Chloroethyl Ethyl Carbonate

Section 12. ECOLOGICAL INFORMATION
  Log Pow:        No data available    
  Soil adsorption (Koc): No data available
  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 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:2920909090

概述:
2920909090 其他无机酸酯(不包括卤化氢的酯)(包括其盐及它们的卤化,磺化,硝化和亚硝化衍生物)。监管条件:无。增值税率:17.0%。退税率:9.0%。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:
2920909090 esters of other inorganic acids of non-metals (excluding esters of hydrogen halides) and their salts; their halogenated, sulphonated, nitrated or nitrosated derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):2

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:4

5.互变异构体数量:无

6.拓扑分子极性表面积35.5

7.重原子数量:9

8.表面电荷:0

9.复杂度:94.2

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

上下游相关产品

上游产品

更多
  • 64-17-5

    乙醇

  • 50893-53-3

    1-氯乙基氯甲酸酯

  • 185145-48-6

    ethyl 1-phenylsulfanylethyl carbonate

  • 541-41-3

    氯甲酸乙酯

  • 75-07-0

    乙醛

下游产品

更多
  • 80196-04-9

    1-碘乙基乙基碳酸酯

  • 99464-64-9

    安吡昔康

  • 5325-94-0

    1-哌啶羧酸乙酯

  • 115395-68-1

    3,3-dichlorobutan-2-yl ethyl carbonate

  • 115560-88-8

    3-chlorobutan-2-yl ethyl carbonate

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