220227-80-5

• 常用中文名：2,4,6-三氟苯乙腈
• 常用英文名：(2,4,6-Trifluorophenyl)acetonitrile
• CAS号：220227-80-5
• 分子式：C₈H₄F₃N
• 分子量：171.119
• 相关类别： 有机原料 有机氟化合物 氟苯腈系列
• 发布时间：2018-07-17 16:42:50
• 更新时间：2024-01-17 23:03:29

名称

• 中文名: 2,4,6-三氟苯乙腈
• 英文名: 2-(2,4,6-trifluorophenyl)acetonitrile
• 中文别名: 2,3-二羟基-4-苄氧基苯乙酮; 2,4,6-三氟苄基丁酯
• 英文别名: 2,4,6-TRIFLUOROPHENYLACETONITRILE; Benzeneacetonitrile, 2,4,6-trifluoro-; 2,3-DIHYDROXY-4-BENZYOXYL ACETOPHENONE; (2,4,6-Trifluorophenyl)acetonitrile; 2,4,6-Trifluorobenzyl cyanide; 2-(2,4,6-trifluorophenyl)ethanenitrile; MFCD00061221; 2,4,6-Trifluorobenzeneacetonitrile; NC1R BF DF FF; 2-(2,4,6-Trifluorophenyl)acetonitrile

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 202.0±35.0 °C at 760 mmHg
• 分子式: C₈H₄F₃N
• 分子量: 171.119
• 闪点: 76.0±25.9 °C
• 精确质量: 171.029587
• PSA: 23.79000
• LogP: 1.72
• 蒸汽压: 0.3±0.4 mmHg at 25°C
• 折射率: 1.469
• 储存条件:

  保存方法：密闭，阴凉，通风干燥处

• 稳定性:

  避氧化物

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.9

  2.氢键供体数量:0

  3.氢键受体数量:4

  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23.8

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:186

  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

• 更多:

  1. 性状：液体

  2. 密度（g/mL20 ºC）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC1mmHg）：未确定

  7. 折射率：1.4635

  8. 闪点（º F）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,25ºC）：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

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: 2,4,6-Trifluorophenylacetonitrile Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. H331:Toxic if inhaled H302:Harmful if swallowed H312:Harmful in contact with skin Causes skin irritation H315: H319:Causes serious eye irritation H335:May cause respiratory irritation P261:Avoid breathing dust/fume/gas/mist/vapours/spray P280:Wear protective gloves/protective clothing/eye protection/face protection P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do – continue rinsing P304+P340:IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing P405:Store locked up Section3. Composition/information on ingredients. Ingredient name:2,4,6-Trifluorophenylacetonitrile CAS number:220227-80-5 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. Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate Eye contact: 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 Not specified Appearance: Boiling point:No data Melting point:No data Flash point:No data Density:No data Molecular formula: C8H4F3N Molecular weight: 171.1 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, 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:UN3276Class: 6.1Packing group: III Proper shipping name: NITRILES, TOXIC, LIQUID, N.O.S. (2,4,6-Trifluorophenylacetonitrile) 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

生态学数据: 1、其它有害作用：通常对水是稍微危害的，若无政府许可，勿将材料排入周围环境

安全

• 危害码 (欧洲): T: Toxic;
• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): S26-S36/37/39
• 危险品运输编码: 3276
• 包装等级: III
• 危险类别: 6.1
• 海关编码: 2926909090

合成路线

58551-83-0 ~% 220227-80-5

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 23, # 4 p. 1110 - 1113

上下游产品

上游产品  1
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海关

海关编码	2926909090
中文概述	2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 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
Summary	HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%