431-46-9

• 常用中文名：三氟乙醛甲基半缩醛
• 常用英文名：TRIFLUOROACETALDEHYDE METHYL HEMIACETAL
• CAS号：431-46-9
• 分子式：C₃H₅F₃O₂
• 分子量：130.06600
• 发布时间：2018-07-06 17:42:10
• 更新时间：2024-01-02 19:22:07
• 下载msds

名称

• 中文名: 三氟乙醛缩甲基半醇
• 英文名: Trifluoroacetaldehyde Methyl Hemiacetal
• 中文别名: 三氟乙醛甲基半缩醛; 2,2,2-三氟-1-甲氧基乙醇
• 英文别名: EINECS 207-072-4; 2,2,2-Trifluoro-1-methoxyethanol; Perfluoroacetaldehyde Methyl Hemiacetal; MFCD00013572

物化性质

• 密度: 1,36 g/cm3
• 沸点: 104-106°C
• 分子式: C₃H₅F₃O₂
• 分子量: 130.06600
• 闪点: 42°C
• 精确质量: 130.02400
• PSA: 29.46000
• LogP: 0.51350
• 蒸汽压: 336mmHg at 25°C
• 折射率: 1.33
• 储存条件: 室温，干燥
• 分子结构:

  1、 摩尔折射率：19.64

  2、 摩尔体积（m³/mol）：98.6

  3、 等张比容（90.2K）：208.9

  4、 表面张力（dyne/cm）：20.0

  5、 极化率（10 ^-24cm ³）：7.78

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.7

  2.氢键供体数量:1

  3.氢键受体数量:5

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积29.5

  7.重原子数量:8

  8.表面电荷:0

  9.复杂度:69.4

  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

• 更多:

  一、物性数据

  性状：不可用

  密度（g/mL,25/4℃）：1.36

  相对蒸汽密度（g/mL,空气=1）：不可用

  熔点（ºC）：不可用

  沸点（ºC,常压）：104-106

  沸点（ºC,5.2kPa）：不可用

  折射率：1.33

  闪点（ºC）：42

  比旋光度（º）：不可用

  自燃点或引燃温度（ºC）：不可用

  蒸气压（kPa,25ºC）：不可用

  饱和蒸气压（kPa,60ºC）：不可用

  燃烧热（KJ/mol）：不可用

  临界温度（ºC）：不可用

  临界压力（KPa）：不可用

  油水（辛醇/水）分配系数的对数值：不可用

  爆炸上限（%,V/V）：不可用

  爆炸下限（%,V/V）：不可用

  溶解性：不可用

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: Trifluoroacetaldehyde methyl hemiacetal, tech grade Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. H226:Flammable liquid and vapour H302:Harmful if swallowed P210:Keep away from heat/sparks/open flames/hot surfaces. No smoking P280:Wear protective gloves/protective clothing/eye protection/face protection P240:Ground/bond container and receiving equipment P303+P361+P353: IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse skin with water/shower P403+P235:Store in a well ventilated place. Keep cool Section3. Composition/information on ingredients. Ingredient name:Trifluoroacetaldehyde methyl hemiacetal, tech grade CAS number:431-46-9 Section4. First aid measures Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing contaminated clothing and shoes. If irritation persists, seek medical attention. Eye contact:Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical attention. Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention. Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. Section5. Fire fighting measures In the event of a fire involving this material, alone or in combination with other materials, use dry powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus should be worn. Section6. Accidental release measures Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national standards. Respiratory precaution:Wear approved mask/respirator Hand precaution:Wear suitable gloves/gauntlets Skin protection:Wear suitable protective clothing Eye protection:Wear suitable eye protection Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container for disposal. See section 12. Environmental precautions: Do not allow material to enter drains or water courses. Section7. Handling and storage Handling:This product should be handled only by, or under the close supervision of, those properly qualified in the handling and use of potentially hazardous chemicals, who should take into account the fire, health and chemical hazard data given on this sheet. Storage:Store in closed vessels, refrigerated. Section8. Exposure Controls / Personal protection Engineering Controls: Use only in a chemical fume hood. Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles. General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse. Section9. Physical and chemical properties Appearance:Not specified Boiling point:No data Melting point:No data Flash point:No data Density:No data Molecular formula:C3H5F3O2 Molecular weight:130.1 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. Disposal consideration Arrange disposal as special waste, by licensed disposal company, in consultation with local waste disposal authority, in accordance with national and regional regulations. Section14. Transportation information UN Number:UN3271 Class: 3 Packing group: III Proper shipping name: ETHERS, N.O.S. (Trifluoroacetaldehyde methyl hemiacetal, tech grade) Section15. Regulatory information No chemicals in this material are subject to the reporting requirements of SARA Title III, Section 302, or have known CAS numbers that exceed the threshold reporting levels established by SARA Title III, Section 313. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 二、毒理学数据： 急性毒性：不可用。 生态学数据: 三、生态学数据： 1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。 CHEMICAL IDENTIFICATION RTECS NUMBER : KL6600000 CHEMICAL NAME : Ethanol, 1-methoxy-2,2,2-trifluoro- CAS REGISTRY NUMBER : 431-46-9 BEILSTEIN REFERENCE NO. : 1737758 LAST UPDATED : 199709 DATA ITEMS CITED : 3 MOLECULAR FORMULA : C3-H5-F3-O2 MOLECULAR WEIGHT : 130.08 WISWESSER LINE NOTATION : FXFFYQO1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 750 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 13,1212,1970 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 550 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 13,1212,1970

安全

• 危害码 (欧洲): T: Toxic;F: Flammable;
• 风险声明 (欧洲): R10;R22;R36/38
• 安全声明 (欧洲): S16-S26-S36/37/39
• 危险品运输编码: 1993
• RTECS号: KL6600000
• 包装等级: III
• 危险类别: 3
• 海关编码: 2911000000

合成路线

431-47-0 ~% 75-89-8 431-46-9

文献：Otsuka, Takashi; Ishii, Akihiro; Dub, Pavel A.; Ikariya, Takao Journal of the American Chemical Society, 2013 , vol. 135, # 26 p. 9600 - 9603

431-47-0 ~% 431-46-9

文献：Otsuka, Takashi; Ishii, Akihiro; Dub, Pavel A.; Ikariya, Takao Journal of the American Chemical Society, 2013 , vol. 135, # 26 p. 9600 - 9603

75-46-7 107-31-3 ~19% 431-46-9

文献：Surya Prakash; Jog, Parag V.; Batamack, Patrice T. D.; Olah, George A. Science, 2012 , vol. 338, # 6112 p. 1324 - 1327

67-56-1 421-53-4 ~% 431-46-9

文献：Fan, Yun-Hua; Haseltine, John Tetrahedron Letters, 1996 , vol. 37, # 52 p. 9279 - 9282

67-56-1 75-90-1 ~% 431-46-9

文献：Minnesota Mining and Mfg. Co. Patent: US2681370 , 1952 ;

75-90-1 149-73-5 ~% 431-46-9

文献：Petrov,K.A. et al. Zhurnal Organicheskoi Khimii, 1977 , vol. 13, # 5 p. 943 - 948,866 - 870

上下游产品

上游产品  7
431-47-0 75-46-7 107-31-3 67-56-1
421-53-4 75-90-1 149-73-5
下游产品  9
344776-71-2 1997-85-9 75-90-1 361-07-9
17049-74-0 77342-37-1 67813-06-3 789-03-7
453-77-0

海关

海关编码	2911000000
中文概述	2911000000 缩醛及半缩醛，不论是否含其他含氧基，及其卤化，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:5.5%。普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	2911000000 acetals and hemiacetals, whether or not with other oxygen function, and their halogenated, sulphonated, nitrated or nitrosated derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%