乙氧基-2-亚甲基三氟乙酰乙酸乙酯

乙氧基-2-亚甲基三氟乙酰乙酸乙酯 基本信息
CAS号 571-55-1 分子式 C9H11F3O4
分子量 240.17600 精确质量  240.06100
PSA  52.60000 LogP  1.60130

基本信息 展开↓

CAS号:
571-55-1
3D弹球模型:
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分子式:
C9H11F3O4
分子量:
240.17600
中文名称:
乙氧基-2-亚甲基三氟乙酰乙酸乙酯
英文名称:
Ethyl 2-ethoxymethylene-4,4,4-trifluoro-3-oxobutyrate
中文别名:
乙氧基-2-亚甲基三氟乙酰乙酸乙酯;
3-乙氧基-2-(2,2,2-三氟乙酰基)丙烯酸乙酯;
2-(乙氧基亚甲基)-4,4,4-三氟-3-氧代丁酸乙酯
英文别名:
Ethyl 2-ethoxymethylene-4,4,4-trifluoro-3-oxobutyrate;
Ethyl 2-(ethoxymethylene)-4,4,4-trifluoroacetoacetate
精确分子量/精确质量:
240.06100
极性分子表面积/PSA:
52.60000
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:
MFCD02677683
PubChem:
24867645
InChI:
InChI=1/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3/b6-5+

物化性质展开↓

密度:
1.235 g/mL at 25 °C(lit.)
沸点:
80-82 °C1 mm Hg(lit.)
闪点:
220 °F
折射率:
n20/D 1.429(lit.)
其它信息:

一、物性数据

1.         密度(g/mL ,25/4℃):1.235

2.         闪点():104

3.         沸点(ºC,1mmHg): 80-82

安全信息展开↓

海关代码:
2918990090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22;R36/37/38
安全说明:
S26-S36/37/39-S23
安全标志:
S23:不要吸入蒸汽。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 122-51-0

    原甲酸三乙酯

  • +

  • 372-31-6

    三氟乙酰乙酸乙酯

  • ~95%

  • 571-55-1

    乙氧基-2-亚甲基三氟乙酰乙酸乙酯

  • 106260-08-6

    ethyl 4,4,4-trifluoro-3-hydroxybut-2-enoate

  • +

  • 122-51-0

    原甲酸三乙酯

  • ~60%

  • 571-55-1

    乙氧基-2-亚甲基三氟乙酰乙酸乙酯

MSDS 展开↓

  Ethyl 2-(Ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate Revision number: 5.3
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        Ethyl 2-(Ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate    
    5.3

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Skin corrosion/irritation        Category 2    
    Category 2A
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statements        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.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        Ethyl 2-(Ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate    
  Percent:        >96.0%(GC)    
  CAS Number:        571-55-1    
  Synonyms:        2-(Ethoxymethylene)-4,4,4-trifluoro-3-oxobutyric Acid Ethyl Ester , Ethyl 3-Ethoxy-2-    
    (2,2,2-trifluoroacetyl)acrylate , 3-Ethoxy-2-(2,2,2-trifluoroacetyl)acrylic Acid Ethyl
    Ester
  Chemical Formula:        C9H11F3O4    
  Ethyl 2-(Ethoxymethylene)-4,4,4-trifluoro-3-
  oxobutyrate

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.
  Ingestion:        Get medical advice/attention 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:
  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.

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 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
    Keep container tightly closed. Store in a refrigerator.
  Storage conditions:
    Store away from incompatible materials such as oxidizing agents.
    Heat-sensitive
  Packaging material:        Comply with laws.    

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:
  Ethyl 2-(Ethoxymethylene)-4,4,4-trifluoro-3-
  oxobutyrate

Section 8. EXPOSURE CONTROLS / PERSONAL 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    
  Colour:        Slightly pale yellow - Yellow    
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
  Boiling point/range:        120°C/1.3kPa    
  Flash point:        104°C    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        1.24    
  Solubility(ies):
  [Water]        No data available    
  [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:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Hydrogen fluoride
  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:
    No data available
  Fish:
  Crustacea:        No data available    
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available    
    No data available
  Soil adsorption (Koc):
  Henry's Law        No data available    
  constant(PaM3/mol):
  Ethyl 2-(Ethoxymethylene)-4,4,4-trifluoro-3-
  oxobutyrate

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    
    Not listed
  UN-No:

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:2918990090

概述:
2918990090. 其他含其他附加含氧基羧酸(包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物). 增值税率:17.0%. 退税率:13.0%. 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:
2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . 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


 

五、分子性质数据:

1、   摩尔折射率:47.65

2、   摩尔体积(m3/mol):193.8

3、   等张比容(90.2K):446.6

4、   表面张力(dyne/cm):28.1

5、   极化率10-24cm3):18.89

计算化学数据


四、计算化学数据:

1、   疏水参数计算参考值(XlogP):3.5

2、   氢键供体数量:1

3、   氢键受体数量:2

4、   可旋转化学键数量:4

5、   拓扑分子极性表面积(TPSA):37.3

6、   重原子数量:15

7、   表面电荷:0

8、   复杂度:203

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:1

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

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