2-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID
2-chloro-5-(trifluoromethyl)benzoic acid
CAS: 657-06-7
Molecular Formula: C8H4ClF3O2
2-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID - Names and Identifiers
| Name | 2-chloro-5-(trifluoromethyl)benzoic acid |
| Synonyms | RARECHEM AL BO 0356 TIMTEC-BB SBB003328 2-Chloro-5-trifluoromethylbenzoic acid 2-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID 2-chloro-5-(trifluoromethyl)benzoic acid 2-Chloro-5-(trifluoromethyl)benzoic acid 2-chloro-5-(trifluoromethoxy)benzoic acid Benzoic acid, 2-chloro-5-(trifluoromethyl)- 3-Carboxy-4-chlorobenzotrifluoride, 6-Chloro-alpha,alpha,alpha-trifluoro-m-toluic acid |
| CAS | 657-06-7 |
| InChI | InChI=1/C8H4ClF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14) |
| InChIKey | WLXRKCGYQAKHSJ-UHFFFAOYSA-N |
2-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID - Physico-chemical Properties
| Molecular Formula | C8H4ClF3O2 |
| Molar Mass | 224.56 |
| Density | 1.523±0.06 g/cm3(Predicted) |
| Melting Point | 93-96 °C (lit.) |
| Boling Point | 270.4±40.0 °C(Predicted) |
| Flash Point | 117.3°C |
| Vapor Presure | 0.00338mmHg at 25°C |
| pKa | 2.45±0.25(Predicted) |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | 1.495 |
2-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID - 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. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S37 - Wear suitable gloves. |
| WGK Germany | 3 |
| HS Code | 29163990 |
| Hazard Class | IRRITANT |
2-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID - Reference Information
| Use | 2-chloro-5-(trifluoromethyl) benzoic acid is an important intermediate of a new type of drug for the treatment of diabetes. In addition, it can also be used to synthesize heat shock protein inducers and non-steroidal anti-inflammatory drugs. As an important pharmaceutical intermediate, 2-chloro-5-(trifluoromethyl) benzoic acid also has an important application prospect in the research and development of new drugs. |
| preparation | weigh the compounds p-chlorotrifluoromethylbenzene 18.1g(0.1mol) and tetramethylethylenediamine 11.6g(0.1mol) dissolved in 150ml of anhydrous tetrahydrofuran, and cool the reaction mixture to -75 ℃ with dry ice acetone bath. the reaction system is vacuumed for nitrogen protection. Under the protection of nitrogen, 77.0ml(0.1mol) of tert-butyl lithium (1.3M n-hexane solution) is extracted and placed in a constant pressure drop funnel, and then slowly added into the reaction system. When dropping, the reaction temperature does not exceed -70 ℃. After dropping, the reaction continues to stir for 1 hour, slowly pour the reaction solution on the surface of 50g of dry ice, continue to stir for 30 minutes, wait until the dry ice is volatilized, adjust the pH value to 4 with 30ml of 6N hydrochloric acid, continue to stir the reaction post-treatment solution at 5-10 ℃ for 5-6 hours, light yellow solid will be precipitated, filtered, washed with water, and vacuum dried at 40 ℃ to obtain 21.7g of light yellow crude product. Add 21.7g of crude product to 100ml of n-hexane solution, heat and reflux for 30 minutes, cool to room temperature, precipitate solids, and filter to obtain 20.61g of white crystalline refined product with a yield of 92%. |
Last Update：2024-04-09 20:49:11
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