79424-03-6

• 常用中文名：4,4,4-三氟-2-丁炔酸乙酯
• 常用英文名：2-Butynoic acid,4,4,4-trifluoro-, ethyl ester
• CAS号：79424-03-6
• 分子式：C₆H₅F₃O₂
• 分子量：166.09800
• 发布时间：2018-09-04 10:12:09
• 更新时间：2024-01-02 14:05:45
• 下载msds

名称

• 中文名: 4,4,4-三氟-2-丁炔乙酯
• 英文名: ethyl 4,4,4-trifluorobut-2-ynoate
• 中文别名: 4,4,4-三氟-2-丁炔酸乙酯; 4,4,4-三氟丁炔-2-酸乙酯
• 英文别名: ethyl 3-trifluoromethylpropynoate; ethyl trifluoromethylpropiolate; ethyl 4,4,4-trifluoro-2-butynoate; ethyl 4,4,4-trifluobut-2-ynoate; MFCD00192167; ethyl 4,4,4-trifluoro-2-bytynoate; 4,4,4-trifluoro-2-butynoic acid ethyl ester

物化性质

• 密度: 1.162 g/mL at 25ºC(lit.)
• 沸点: 96-98ºC(lit.)
• 分子式: C₆H₅F₃O₂
• 分子量: 166.09800
• 闪点: 43 °F
• 精确质量: 166.02400
• PSA: 26.30000
• LogP: 1.11520
• 折射率: n20/D 1.350(lit.)
• 储存条件: 2-8℃
• 分子结构:

  五、分子性质数据：

  1、 摩尔折射率：30.08

  2、 摩尔体积（m³/mol）：130.7

  3、 等张比容（90.2K）：297.3

  4、 表面张力（dyne/cm）：26.7

  5、 介电常数：无可用的

  6、 偶极距（10 ^-24cm ³）：无可用的

  7、 极化率：11.92

• 计算化学:

  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:5

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积26.3

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:205

  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:0

  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

MSDS

Section1. 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 Section2. 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 wordDanger Hazard statement(s) H225Highly flammable liquid and vapour. H315Causes skin irritation. H319Causes serious eye irritation. H335May cause respiratory irritation. Precautionary statement(s) P210Keep away from heat/sparks/open flames/hot surfaces. - No smoking. P261Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray. P305 + P351 + P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. Supplemental Hazardnone Statements According to European Directive 67/548/EEC as amended. Hazard symbol(s) R-phrase(s) R11Highly flammable. R36/37/38Irritating to eyes, respiratory system and skin. S-phrase(s) S16Keep away from sources of ignition - No smoking. S26In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39Wear suitable protective clothing, gloves and eye/face protection. Other hazards Lachrymator. Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substances Formula: C6H5F3O2 Molecular Weight: 166,1 g/mol ComponentConcentration Ethyl 4,4,4-trifluoro-2-butynoate CAS-No.79424-03-6- Section4. 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 Section5. 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. Section6. 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. Section7. 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 Section8. 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). Section9. PHYSICAL AND CHEMICAL PROPERTIES Information on basic physical and chemical properties a) AppearanceForm: clear, liquid Colour: colourless b) Odourno data available c) Odour Thresholdno data available d) pHno data available e) Melting point/freezingno data available point f) Initial boiling point and 96 - 98 °C - lit. boiling range g) Flash point6 °C - closed cup h) Evaporation rateno data available i) Flammability (solid, gas) no data available j) Upper/lowerno data available flammability or explosive limits k) Vapour pressureno data available l) Vapour densityno data available m) Relative density1,162 g/cm3 at 25 °C n) Water solubilityno data available o) Partition coefficient: n- no data available octanol/water p) Auto-ignitionno data available temperature q) Decompositionno data available temperature r) Viscosityno data available s) Explosive propertiesno data available t) Oxidizing propertiesno data available Other safety information no data available Section10. 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 Section11. 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 InhalationMay be harmful if inhaled. Causes respiratory tract irritation. IngestionMay be harmful if swallowed. Skin May be harmful if absorbed through skin. Causes skin irritation. EyesCauses 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 Section12. 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 Section13. 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. Section14. TRANSPORT INFORMATION UN number ADR/RID: 3272IMDG: 3272IATA: 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: 3IMDG: 3IATA: 3 Packaging group ADR/RID: IIIMDG: IIIATA: II Environmental hazards ADR/RID: noIMDG Marine Pollutant: noIATA: no Special precautions for user no data available Section15. 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 Section16. 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.

安全

• 符号: GHS02, GHS07
• 信号词: Danger
• 危害声明: H225-H315-H319-H335
• 警示性声明: P210-P261-P305 + P351 + P338
• 个人防护装备: Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
• 危害码 (欧洲): F: Flammable;Xi: Irritant;
• 风险声明 (欧洲): R11
• 安全声明 (欧洲): 16-26-36/37/39
• 危险品运输编码: UN 3272 3/PG 2
• 包装等级: II
• 危险类别: 3.1
• 海关编码: 2916190090

合成路线

83961-56-2 ~85% 79424-03-6

文献：Chen, Jian; Lin, Guo-Qiang; Wang, Zhi-Min; Liu, Han-Quan Synlett, 2002 , # 8 p. 1265 - 1268

661-54-1 541-41-3 ~39% 79424-03-6

文献：Tajammal, Sabiha; Tipping, Anthony E. Journal of Fluorine Chemistry, 1990 , vol. 47, p. 45 - 57

14856-86-1 541-41-3 ~% 79424-03-6

文献：Journal of Fluorine Chemistry, , vol. 47, p. 45 - 57

上下游产品

上游产品  4
83961-56-2 661-54-1 541-41-3 14856-86-1
下游产品  7
143706-79-0 108438-46-6 111493-74-4 122431-37-2
119022-51-4 338404-77-6 170804-18-9

海关

海关编码	2916190090
中文概述	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	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%