3-(trifluoromethyl)benzoate
Alpha,Alpha,Alpha-Trifluoro-m-toluic acid
CAS: 454-92-2
Molecular Formula: C8H5F3O2
3-(trifluoromethyl)benzoate - Names and Identifiers
3-(trifluoromethyl)benzoate - Physico-chemical Properties
| Molecular Formula | C8H5F3O2 |
| Molar Mass | 190.12 |
| Density | 1.3173 (estimate) |
| Melting Point | 104-106°C(lit.) |
| Boling Point | 238.5°C775mm Hg(lit.) |
| Flash Point | 237-240°C |
| Vapor Presure | 0.0241mmHg at 25°C |
| Appearance | Bright yellow crystalline powder |
| Color | White |
| BRN | 2049239 |
| pKa | 3.77±0.10(Predicted) |
| Storage Condition | Keep in dark place,Sealed in dry,Room Temperature |
| MDL | MFCD00002519 |
| Physical and Chemical Properties | Melting point 104-106°C boiling point 238.4°C (775 mmHg) |
3-(trifluoromethyl)benzoate - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S24/25 - Avoid contact with skin and eyes. |
| WGK Germany | 3 |
| HS Code | 29163900 |
| Hazard Class | IRRITANT |
3-(trifluoromethyl)benzoate - Reference Information
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| overview | 3-trifluoromethylbenzoic acid is a chemical intermediate of medicine and pesticide, which is widely used in medicine, pesticide and other fields. At present, there are mainly the following preparation methods: 1) using m-difluorotoluene as raw material, heating and reflux hydrolysis with 30% fuming sulfuric acid, cooling and adding to ice water, filtering to obtain the product with a yield of 66.1%. The preparation method has a low yield and produces a large amount of waste acid, which does not meet the requirements of green production. 2) Using meta-trifluoromethyl chloride as raw material, first chlorinated with chlorine under the action of an initiator at 50-90 ℃, and then refluxed with 2.5-10% sodium hydroxide for hydrolysis, neutralization and filtration to obtain inter-product trifluoromethyl benzoic acid, the two-step total yield is 76.5-85.5%. The chlorine gas used in the preparation method will be greatly restricted in actual use, and it is a two-step reaction, and the total yield is not very high. |
| preparation | add 100g of intermediate-(trifluoromethyl) benzyl chloride and 0.5g of initiator azodiisoheptonitrile in a 250ml three-mouth flask, raise the temperature to 70 ℃, start to introduce dry chlorine gas, control the chlorine passing temperature to be kept between 70-75 ℃, finish the chlorine passing when the specific gravity of the reaction solution reaches 1.48-1.50, and remove the residual chlorine, it was steamed out at 53-55 ℃ under a reduced-pressure 2mmHg column (German Patent DE2548970(1997) reported that under a reduced-pressure 11mmHg column, bp87 ℃), and 127g of 1-(trichloromethyl)-3-(trifluoromethyl) benzene with a content of 96.9% was obtained, with a yield of 91.8%. Then 50g of prepared 1-(trichloromethyl)-3-(trifluoromethyl) benzene and 1600g of 2.5% NaOH aqueous solution are put into a 3000ml three-mouth flask, heated and refluxed for 12 hours, neutralized the pH of the reaction solution with 10% hydrochloric acid to 4, precipitated by white precipitate, filtered by suction, washed with a small amount of water, and dried by vacuum at 60 ℃ for 10 hours to obtain 32.4g of crude white powdered m-(trifluoromethyl) benzoic acid, the content is 97.3%, the melting point is 103-104 ℃, and the reaction yield is 88.6%. After recrystallization of the crude product by CCl4, the melting point is 105.2-105.5 ℃, and the melting point of m-(trifluoromethyl) benzoic acid with 99% purity is 105-106 ℃. |
Last Update：2024-04-09 15:16:50
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