79424-03-6 (4,4,4-三氟-2-丁炔酸乙酯,Ethyl 4,4,4-Trifluoro-2-butynoate)

CAS号:
79424-03-6
中文名称:
4,4,4-三氟-2-丁炔酸乙酯
英文名称:
Ethyl 4,4,4-Trifluoro-2-butynoate
安全信息:
分子式:
C6H5F3O2
分子量:
166.097912549973
相关分类:

4,4,4-三氟-2-丁炔酸乙酯(79424-03-6)名称与标识符

名称

中文别名:
4,4,4-三氟-2-丁炔乙酯;4,4,4-三氟-2-丁酸乙酯;4,4,4-三氟丁炔-2-酸乙酯;4,4,4-三氟-2-丁炔酸乙酯;
英文别名:
2-Butynoic acid,4,4,4-trifluoro-, ethyl ester;Ethyl 4,4,4-trifluoro-2-butynoate;4,4,4-Trifluoro-but-2-ynoic acid ethyl ester;ethyl 4,4,4-trifluorobut-2-ynoate;NULL;4,4,4-trifluoro-2-butynoic acid ethyl ester;ethyl 3-trifluoromethylpropynoate;ethyl 4,4,4-trifluobut-2-ynoate;ethyl 4,4,4-trifluoro-2-bytynoate;ethyl trifluoromethylpropiolate;Ethyl 4,4,4-trifluorobutynoate;CS-W016066;Ethyl4,4,4-trifluoro-2-butynoate;ethyl trifluoromethylpropiolate;;AKOS005063659;SCHEMBL126709;A839682;79424-03-6;AB04643;AS-41313;ethyl 4,4,4-trifluoro-2-butynate;CHEMBL4778344;PD168607;C6H5F3O2;SY063070;AMY26513;DTXSID70394009;FT-0677871;MFCD00192167;Ethyl4,4,4-trifluorobut-2-ynoate;EN300-136551;Ethyl 4,4,4-trifluoro-2-butynoate, 97%;1-Ethyl 4-(trifluoromethyl) 2-butynedioate;2-Butynedioic acid, 1-ethyl 4-(trifluoromethyl) ester;2-Butynoic acid, 4,4,4-trifluoro-, trifluoromethyl ester;3-Trifluoromethylpropiolic acid ethyl ester;STL556207;DB-075592;Ethyl 4,4,4-trifluoro-2.-butynoate;BBL102405;

标识符

MDL:
MFCD00192167
InChIKey:
SFDRHPQGYUYYNX-UHFFFAOYSA-N
Inchi:
1S/C6H5F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2H2,1H3
SMILES:
O=C(OCC)C#CC(F)(F)F

4,4,4-三氟-2-丁炔酸乙酯(79424-03-6)物化性质

实验特性

  • LogP : 1.11520
  • PSA : 26.30000
  • 折射率 : n20/D 1.350(lit.)
  • 水溶性 : Soluble in water (partly).
  • 沸点 : 96-98 °C(lit.)
  • 熔点 : No data available
  • 闪点 : 华氏:42.8 °F
    摄氏:6 °C
  • 溶解度 : Very 微溶 (0.47 g/L) (25 ºC),
  • 颜色与性状 : No data available
  • 密度 : 1.162 g/mL at 25 °C(lit.)

计算特性

  • 精确分子量 : 166.02400
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 2
  • 同位素质量 : 166.024
  • 重原子数量 : 11
  • 复杂度 : 205
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 26.3A^2

4,4,4-三氟-2-丁炔酸乙酯(79424-03-6)安全信息

4,4,4-三氟-2-丁炔酸乙酯(79424-03-6)海关数据

海关编码:
2916190090
海关数据:

中国海关编码:

2916190090

概述:

2916190090 其他不饱和无环一元羧酸(包括其酸酐、酰卤化物,过氧化物和过氧酸以及它们的衍生物)。监管条件:AB(入境货物通关单,出境货物通关单)。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, 丙烯酸、丙烯酸盐或酯应报明包装

监管条件:

A.入境货物通关单
B.出境货物通关单

检验检疫类别:

R.进口食品卫生监督检验
S.出口食品卫生监督检验
M.进口商品检验
N.出口商品检验

Summary:

2916190090 unsaturated acyclic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。VAT:17.0%。tax rebate rate:9.0%。MFN tariff:6.5%。general tariff:30.0%

4,4,4-三氟-2-丁炔酸乙酯(79424-03-6)合成路线

合成路线:1 步
参考文献:
A short and general approach to the synthesis of styryllactones: (+)-Goniodiol, its acetates and β-trifluoromethyl derivative, (+)-7-epi-Goniodiol and (+)-9-deoxygoniopypyrone
Chen, Jian; Lin, Guo-Qiang; Wang, Zhi-Min; Liu, Han-Quan, Synlett, 2002, (8), 1265-1268
合成路线:1 步
参考文献:
Modification of polysialic acid towards scaffolds for tissue engineering and synthesis of sialic acid derivatives
Su, Yi, 2011, , ,
合成路线:1 步
反应条件:
参考文献:
Towards a biocompatible artificial lung: covalent functionalization of poly(4-methylpent-1-ene) (TPX) with cRGD pentapeptide
Moeller, Lena; Hess, Christian; Palecek, Jiri; Su, Yi; Haverich, Axel; et al, Beilstein Journal of Organic Chemistry, 2013, 9, 270-277
合成路线:1 步
反应条件:
参考文献:
α-Acetylenic esters from α-acylmethylenephosphoranes: ethyl 4,4,4-trifluorotetrolate
Hamper, B. C., Organic Syntheses, 1992, 70, 246-55
合成路线:1 步
反应条件:
参考文献:
Selective Transition State Stabilization via Hyperconjugative and Conjugative Assistance: Stereoelectronic Concept for Copper-Free Click Chemistry
Gold, Brian; Shevchenko, Nikolay E.; Bonus, Natalie; Dudley, Gregory B.; Alabugin, Igor V., Journal of Organic Chemistry, 2012, 77(1), 75-89
合成路线:1 步
参考文献:
Studies on the application of organometallic compounds of the Fifth and Sixth Groups in organic syntheses. Part XII. Syntheses of ethyl perfluoroacetylenic esters and stereochemistry of a novel acetylenic ester-vinyl ether rearrangement
Huang, Yaozeng; Shen, Yanchang; Xin, Yuankang; Wang, Qiwen; Wu, Wenchao, Scientia Sinica (English Edition), 1982, 25(1), 21-8
合成路线:1 步
反应条件:
参考文献:
Amino acid bioconjugation via iClick reaction of an oxanorbornadiene-masked alkyne with a MnI(bpy)(CO)3-coordinated azide
Henry, Lucas; Schneider, Christoph; Muetzel, Benedict; Simpson, Peter V.; Nagel, Christoph; et al, Chemical Communications (Cambridge, 2014, 50(99), 15692-15695
合成路线:1 步
反应条件:
参考文献:
Chitosan-Oxanorbornadiene: A Convenient Chitosan Derivative for Click Chemistry without Metal Catalyst Problem
Jirawutthiwongchai, Jatesuda; Krause, Andreas; Draeger, Gerald; Chirachanchai, Suwabun, ACS Macro Letters, 2013, 2(3), 177-180
合成路线:1 步
反应条件:
参考文献:
Fluorinated acetylenes. Part 7. Preparation and some reactions of 4,4,4-trifluorobut-2-ynoic acid and 1-phenyl-4,4,4-trifluorobut-2-yn-1-ol
Tajammal, Sabiha; Tipping, Anthony E., Journal of Fluorine Chemistry, 1990, 47(1), 45-57
合成路线:1 步
参考文献:
Regioselectivity in Intermolecular Pauson-Khand Reactions of Dissymmetric Fluorinated Alkynes
Kizirian, Jean-Claude; Aiguabella, Nuria; Pesquer, Albert; Fustero, Santos; Bello, Paula; et al, Organic Letters, 2010, 12(24), 5620-5623
合成路线:1 步
参考文献:
Carboxylic acid esters: product subclass 12: alk-2-ynoic acid esters
Evano, G., Science of Synthesis, 2006, 20, 1243-1284

4,4,4-三氟-2-丁炔酸乙酯(79424-03-6)相关文献

4,4,4-三氟-2-丁炔酸乙酯(79424-03-6)参考资料

Beilstein:
3539414
PubChem CID:

4,4,4-三氟-2-丁炔酸乙酯(79424-03-6) MSDS

基础信息


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
  Product identifiers
    Product name        : Ethyl 4,4,4-trifluoro-2-butynoate    
    CAS-No.        : 79424-03-6    
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

Section 2. HAZARDS IDENTIFICATION
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
    Flammable liquids (Category 2)
    Skin irritation (Category 2)
    Eye irritation (Category 2)
    Specific target organ toxicity - single exposure (Category 3)
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Highly flammable. Irritating to eyes, respiratory system and skin.
  Label elements
  Labelling according Regulation (EC) No 1272/2008 [CLP]
    Pictogram
    Signal word        Danger    
    Hazard statement(s)
    H225        Highly flammable liquid and vapour.    
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    H335        May cause respiratory irritation.    
    Precautionary statement(s)
    P210        Keep away from heat/sparks/open flames/hot surfaces. - No smoking.    
    P261        Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.    
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    Supplemental Hazard        none    
    Statements
  According to European Directive 67/548/EEC as amended.
    Hazard symbol(s)
    R-phrase(s)
    R11        Highly flammable.    
    R36/37/38        Irritating to eyes, respiratory system and skin.    
    S-phrase(s)
    S16        Keep away from sources of ignition - No smoking.    
    S26        In case of contact with eyes, rinse immediately with plenty of water and    
    seek medical advice.
    S36/37/39        Wear suitable protective clothing, gloves and eye/face protection.    
  Other hazards
    Lachrymator.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substances
    Formula        : C6H5F3O2    
    Molecular Weight        : 166,1 g/mol    
    Component        Concentration    
  Ethyl 4,4,4-trifluoro-2-butynoate
    CAS-No.        79424-03-6        -    

Section 4. FIRST AID MEASURES
  Description of first aid measures
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Consult a physician.
  In case of eye contact
    Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
  If swallowed
    Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
    water. Consult a physician.
  Most important symptoms and effects, both acute and delayed
    Cough, Shortness of breath, Headache, Nausea, Vomiting, To the best of our knowledge, the chemical,
    physical, and toxicological properties have not been thoroughly investigated.
  Indication of any immediate medical attention and special treatment needed
    no data available

Section 5. FIREFIGHTING MEASURES
  Extinguishing media
  Suitable extinguishing media
    For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large
    fires, apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or
    spray; solid streams of water may be ineffective. Cool all affected containers with flooding quantities of
    water.
  Special hazards arising from the substance or mixture
    Carbon oxides, Hydrogen fluoride
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    Use water spray to cool unopened containers.

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
    Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to
    form explosive concentrations. Vapours can accumulate in low areas.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
    place in container for disposal according to local regulations (see section 13).
  Reference to other sections
    For disposal see section 13.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
    Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
    charge.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
    opened must be carefully resealed and kept upright to prevent leakage.
  Specific end use(s)
    no data available

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  Personal protective equipment
  Eye/face protection
    Face shield and safety glasses Use equipment for eye protection tested and approved under
    appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
  Body Protection
    Impervious clothing., Flame retardant antistatic protective clothing, The type of protective
    equipment must be selected according to the concentration and amount of the dangerous
    substance at the specific workplace.
  Respiratory protection
    Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
    with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
    to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
    respirator. Use respirators and components tested and approved under appropriate government
    standards such as NIOSH (US) or CEN (EU).

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Information on basic physical and chemical properties
    a) Appearance        Form: clear, liquid    
    Colour: colourless
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        no data available    
    point
    f) Initial boiling point and 96 - 98 °C - lit.
    boiling range
    g) Flash point        6 °C - closed cup    
    h) Evaporation rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        1,162 g/cm3 at 25 °C    
    n) Water solubility        no data available    
    o) Partition coefficient: n- no data available
    octanol/water
    p) Auto-ignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    no data available

Section 10. STABILITY AND REACTIVITY
  Reactivity
    no data available
  Chemical stability
    no data available
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    Heat, flames and sparks. Extremes of temperature and direct sunlight.
  Incompatible materials
    Strong oxidizing agents, Strong bases
  Hazardous decomposition products
    Other decomposition products - no data available

Section 11. TOXICOLOGICAL INFORMATION
  Information on toxicological effects
  Acute toxicity
    no data available
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    Inhalation - May cause respiratory irritation.
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Potential health effects
  Inhalation        May be harmful if inhaled. Causes respiratory tract irritation.    
  Ingestion        May be harmful if swallowed.    
  Skin
    May be harmful if absorbed through skin. Causes skin irritation.
  Eyes        Causes serious eye irritation.    
  Signs and Symptoms of Exposure
    Cough, Shortness of breath, Headache, Nausea, Vomiting, To the best of our knowledge, the chemical,
    physical, and toxicological properties have not been thoroughly investigated.
  Additional Information
    RTECS: Not available

Section 12. ECOLOGICAL INFORMATION
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    no data available
  Other adverse effects
    no data available

Section 13. DISPOSAL CONSIDERATIONS
  Waste treatment methods
  Product
    Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
    as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal
    company. Contact a licensed professional waste disposal service to dispose of this material.
  Contaminated packaging
    Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
  UN number
    ADR/RID: 3272        IMDG: 3272        IATA: 3272    
  UN proper shipping name
    ADR/RID: ESTERS, N.O.S. (Ethyl 4,4,4-trifluoro-2-butynoate)
    IMDG: ESTERS, N.O.S. (Ethyl 4,4,4-trifluoro-2-butynoate)
    IATA:        Esters, n.o.s. (Ethyl 4,4,4-trifluoro-2-butynoate)    
  Transport hazard class(es)
    ADR/RID: 3        IMDG: 3        IATA: 3    
  Packaging group
    ADR/RID: II        IMDG: II        IATA: II    
  Environmental hazards
    ADR/RID: no        IMDG Marine Pollutant: no        IATA: no    
  Special precautions for user
    no data available

Section 15. REGULATORY INFORMATION
    This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
  Safety, health and environmental regulations/legislation specific for the substance or mixture
    no data available
  Chemical Safety Assessment
    no data available

Section 16. OTHER INFORMATION
  Further information
    Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
    only.
    The above information is believed to be correct but does not purport to be all inclusive and shall be
    used only as a guide. The information in this document is based on the present state of our knowledge
    and is applicable to the product with regard to appropriate safety precautions. It does not represent any
    guarantee of the properties of the product. Corporation and its Affiliates shall not be held
    liable for any damage resulting from handling or from contact with the above product. See
     and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.