657-06-7

• 常用中文名：2-氯-5-(三氟甲基)苯甲酸
• 常用英文名：2-Chloro-5-(trifluoromethyl)benzoic acid
• CAS号：657-06-7
• 分子式：C₈H₄ClF₃O₂
• 分子量：224.564
• 相关类别： 化学试剂 有机试剂 芳香酸
• 发布时间：2018-04-28 08:00:00
• 更新时间：2024-01-02 08:10:27
• 下载msds

名称

• 中文名: 2-氯-5-(三氟甲基)苯甲酸
• 英文名: 2-Chloro-5-(trifluoromethyl)benzoic acid
• 中文别名: 2-氯-5-三氟甲基苯甲酸
• 英文别名: benzoic acid,2-chloro-5-(trifluoromethyl); MFCD00061094; Benzoic acid, 2-chloro-5-(trifluoromethyl)-; 2-Chloro-5-trifluoromethylbenzoic acid; 6-Chloro-α,α,α-trifluoro-m-toluic acid; 2-Chloro-5-(trifluoromethyl)benzoic acid; QVR BG EXFFF; 5-trifluoromethyl-2-chlorobenzoic acid; 2-Chloro-5-(trifluoromethyl)benzoicacid

物化性质

• 密度: 1.5±0.1 g/cm3
• 沸点: 270.4±40.0 °C at 760 mmHg
• 熔点: 93-96 °C(lit.)
• 分子式: C₈H₄ClF₃O₂
• 分子量: 224.564
• 闪点: 117.3±27.3 °C
• 精确质量: 223.985199
• PSA: 37.30000
• LogP: 3.17
• 蒸汽压: 0.0±0.6 mmHg at 25°C
• 折射率: 1.496
• 储存条件:

  存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。避免湿气。

• 稳定性:

  远离氧化物，水分

• 分子结构:

  1、 摩尔折射率：43.05

  2、 摩尔体积（m³/mol）：147.4

  3、 等张比容（90.2K）：362.4

  4、 表面张力（dyne/cm）：36.5

  5、 极化率（10^-24cm³）：17.06

• 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: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37.3

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:229

  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：白色粉末。

  2. 密度（g/mL,25/4℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：93-96

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：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-Chloro-5-(trifluoromethyl)benzoic acid Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:2-Chloro-5-(trifluoromethyl)benzoic acid CAS number:657-06-7 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. Store in closed vessels. Storage: 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 No data Melting point: Flash point:No data Density:No data Molecular formula:C8H4ClF3O2 Molecular weight:224.6 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, hydrogen chloride, 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: 不要让本品接触地下水，水道和污水系统。

安全

• 个人防护装备: Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter
• 危害码 (欧洲): Xi
• 风险声明 (欧洲): 36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2916399090

合成路线

124-38-9 98-56-6 ~68% 657-06-7

文献：Mongin; Desponds; Schlosser Tetrahedron Letters, 1996 , vol. 37, # 16 p. 2767 - 2770

454-78-4 124-38-9 ~87% 657-06-7

文献：Suna; Trapencieris Chemistry of Heterocyclic Compounds, 2000 , vol. 36, # 3 p. 287 - 300

98-56-6 ~% 657-06-7

文献：Chemistry of Heterocyclic Compounds, , vol. 36, # 3 p. 287 - 300

121-50-6 ~% 657-06-7

文献：Canadian Journal of Chemistry, , vol. 42, p. 1488 - 1490

328-87-0 ~% 657-06-7

文献：Helvetica Chimica Acta, , vol. 45, p. 2226 - 2241

672-57-1 124-38-9 ~% 657-06-7

文献：Canadian Journal of Chemistry, , vol. 42, p. 1488 - 1490

上下游产品

上游产品  6
124-38-9 98-56-6 454-78-4 121-50-6
328-87-0 672-57-1
下游产品  7
1997-41-7 207804-91-9 26107-79-9 657-05-6
64372-62-9 199678-32-5 22227-59-4

海关

海关编码	2916399090
中文概述	2916399090 其他芳香一元羧酸. 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, 丙烯酸、丙烯酸盐或酯应报明包装
Summary	2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%