58808-59-6

• 常用中文名：4-(三氟乙酰基)苯甲酸
• 常用英文名：4-(Trifluoroacetyl)benzoic acid
• CAS号：58808-59-6
• 分子式：C₉H₅F₃O₃
• 分子量：218.129
• 发布时间：2018-11-25 16:21:44
• 更新时间：2024-01-14 08:46:02
• 下载msds

名称

• 中文名: 4-(2,2,2-三氟乙酰)苯甲酸
• 英文名: 4-(trifluoroacetyl)benzoic acid
• 中文别名: 4-(三氟乙酰基)苯甲酸
• 英文别名: MFCD00052340; 4-(2,2,2-trifluoroacetyl)benzoic acid; Benzoic acid, 4-(2,2,2-trifluoroacetyl)-; 4-(Trifluoroacetyl)benzoic acid

物化性质

• 密度: 1.5±0.1 g/cm3
• 沸点: 313.5±42.0 °C at 760 mmHg
• 熔点: 178 °C
• 分子式: C₉H₅F₃O₃
• 分子量: 218.129
• 闪点: 143.4±27.9 °C
• 精确质量: 218.019073
• PSA: 54.37000
• LogP: 2.10
• 外观性状: 白色粉末
• 蒸汽压: 0.0±0.7 mmHg at 25°C
• 折射率: 1.494
• 储存条件:

  在密封的贮藏器内，并放置阴凉，干燥的地方保存

• 稳定性:

  避免接触氧化物

• 分子结构:

  1、 摩尔折射率：43.66

  2、 摩尔体积（m³/mol）：149.8

  3、 等张比容（90.2K）：378.2

  4、 表面张力（dyne/cm）：40.5

  5、 极化率（10^-24cm³）：17.31

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:6

  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54.4

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:264

  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：白色固体

  2. 密度（g/cm³ 25/4℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：177-179

  5. 沸点（ºC 3mmHg）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（℃）：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（25℃）：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(mg/mL)：水：不溶

MSDS

Material Safety Data Sheet Section1. Identification of the substance 4-(Trifluoroacetyl)benzoic acid Product Name: Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. H315:Causes skin irritation H319:Causes serious eye irritation H335:May cause respiratory irritation P261:Avoid breathing dust/fume/gas/mist/vapours/spray Wear protective gloves/protective clothing/eye protection/face protection P280: 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. 4-(Trifluoroacetyl)benzoic acid Ingredient name: CAS number:58808-59-6 Section4. First aid measures Immediately wash skin with copious amounts of water for at least 15 minutes while removing Skin contact: 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. Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. Ingestion: 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. 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:C9H5F3O3 Molecular weight:218.1 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 Non-harzardous for air and ground transportation. 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: 对水是不危害的，若无政府许可，勿将材料排入周围环境。

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36
• 危险品运输编码: NONH for all modes of transport
• 海关编码: 2918300090

合成路线

431-47-0 106-37-6 ~% 58808-59-6

文献：US6177417 B1, ;

394-59-2 ~48% 58808-59-6

文献：Fujisawa; Ichikawa; Shimizu Tetrahedron Asymmetry, 1993 , vol. 4, # 6 p. 1237 - 1240

124-38-9 16184-89-7 ~% 58808-59-6

文献：Bioorganic and Medicinal Chemistry, , vol. 20, # 21 p. 6523 - 6532,10 Bioorganic and Medicinal Chemistry, , vol. 20, # 21 p. 6523 - 6532

106-37-6 ~% 58808-59-6

文献：Bioorganic and Medicinal Chemistry, , vol. 20, # 21 p. 6523 - 6532,10 Bioorganic and Medicinal Chemistry, , vol. 20, # 21 p. 6523 - 6532

4294-57-9 ~% 58808-59-6

文献：Bulletin of the Chemical Society of Japan, , vol. 72, # 6 p. 1365 - 1375

86988-50-3 ~% 58808-59-6 87736-91-2

文献：Liebigs Annalen der Chemie, , # 9 p. 1510 - 1523

106-38-7 ~% 58808-59-6

文献：Tetrahedron Asymmetry, , vol. 4, # 6 p. 1237 - 1240

431-47-0 124-38-9 106-37-6 ~% 58808-59-6

文献：Journal of Organometallic Chemistry, , vol. 251, # 2 p. 139 - 148

上下游产品

上游产品  8
431-47-0 106-37-6 394-59-2 124-38-9
16184-89-7 4294-57-9 86988-50-3 106-38-7
下游产品  2
58808-60-9 62263-12-1

海关

海关编码	2918300090
中文概述	2918300090 其他含醛基或酮基不含其他含氧基羧酸（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: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	2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%