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| | 3-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID Basic information |
| Product Name: | 3-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID | | Synonyms: | 3-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID;3-Chloro-5-carboxybenzotrifluoride;3-Carboxy-5-chlorobenzotrifluoride, 5-Chloro-alpha,alpha,alpha-trifluoro-m-toluic acid;Benzoic acid, 3-chloro-5-(trifluoromethyl)- | | CAS: | 53985-49-2 | | MF: | C8H4ClF3O2 | | MW: | 224.56 | | EINECS: | | | Product Categories: | | | Mol File: | 53985-49-2.mol |  |
| | 3-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID Chemical Properties |
| Melting point | 98-101℃ | | Boiling point | 263℃ | | density | 1.523 | | Fp | 113℃ | | storage temp. | Sealed in dry,Room Temperature | | Appearance | White to off-white Solid | | Water Solubility | Soluble in water. | | InChI | InChI=1S/C8H4ClF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14) | | InChIKey | IDLOGBMWOUINGG-UHFFFAOYSA-N | | SMILES | C(O)(=O)C1=CC(C(F)(F)F)=CC(Cl)=C1 | | CAS DataBase Reference | 53985-49-2 |
| | 3-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID Usage And Synthesis |
| Uses | 2-Chloro-5-(trifluoromethyl)benzoic acid may be used as surrogate standard to investigate the exposure and home contamination in urine and hand wipe samples collected from farmers. | | Synthesis | 
A solution of tBuONO (35.2 g) and CuCl (38.6 g) in CH3CN (375 mL) was warmed to 45-50° C. The compound (50.0 g) obtained in step 2 was added slowly while cooling the reaction mixture to maintain 45-50° C. After stirring at 50° C. for 30 min, the mixture was cooled to 10° C. 6N Hydrochloric acid (250 mL) was added and the mixture was stirred for 10 min. The resultant product was extracted twice with ethyl acetate. The organic layer was-washed with 10% aqueous citric acid solution and water and dried, and the solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography (solvent gradient; 10→25% ethyl acetate/hexane) to give 3-chloro-5-(trifluoromethyl)benzoic acid (33.1 g, 60%) as a white powder. |
| | 3-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID Preparation Products And Raw materials |
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