5-Bromo-2,4-difluorobenzoic acid
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5-Bromo-2,4-difluorobenzoic acid
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CAS No:
28314-83-2
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Formula:
C7H3BrF2O2
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Chemical Name:
5-Bromo-2,4-difluorobenzoic acid
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Synonyms:
Benzoic acid,5-bromo-2,4-difluoro-;5-Bromo-2,4-difluorobenzoic acid;3-Bromo-4,6-difluorobenzoic acid
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CAS No:
5-Bromo-2,4-difluorobenzoic acid Use and Manufacturing
Add 196 Kg (2 kmol) of concentrated sulfuric acid and 32.7 Kg (0.207 kmol) to the reactor.2, 4-difluorobenzoic acid, cooled to 0 C, added 88.7Kg (0.218kmol) in 8-10 batchesBromosuccinimide, kept at 5-10 C for 10 hours, Quenched, filtered and dried to give a crude product 48.9 Kg (HPLC%: 94.8%, dibr.The reaction was refluxed for 5 hours by adding 130 kg (4.07 kmol) of methanol.Collecting a 80 C fraction after removing the solvent by distillation under reduced pressure;Add this intermediate to 49Kg(0.248 kmol) refluxed in a 20% aqueous sodium hydroxide solution for 12 hours.Acidified, filtered, Drying 39.6Kg product(yield 80.7%), HPLC%: 99.9%.To a stirred solution of 2, 4-difluorobenzoic acid (40 g, 0.26 mol) in concentrated H2SO4/TFA (1:5, 600 mL) at 0was added NBS (45 g, 0.26 mmol) in portions. The resulting mixture was heated at 60overnight, then the reaction was cooled to room temperature and most of the TFA was removed by evaporation. The resulting residue was carefully partitioned between EtOAc and water. The aqueous layer was separated and extracted with EtOAc twice. The combined organic layers were washed with brine, dried over anhydrous Na2SO4, and concentrated to give the crude product. The crude product was suspended in water and PE. The resulting solid was collected by filtration, and then re-crystallized from ethanol to give the title compound. 1H NMR (400 MHz, CDCl3) delta: 7.02 (dd, J9.78, 8.61 Hz, 1 H) , 8.28 (t, J7.63 Hz, 1 H) .To a stirred solution of 2, 4-difluorobenzoic acid (40 g, 0.26 mol) in concentrated H2SO4ITFA (1:5, 600 mL) at 0C was added NBS (45 g, 0.26 mmol) in portions. The resulting mixture was heated at 60C overnight, then the reaction was cooled to room temperature and most of the TFA was removed by evaporation. The resulting residue was carefully partitioned between EtOAc and water. The aqueous layer was separated and extracted with EtOAc twice. The combined organic layers were washed with brine, dried over anhydrous Na2SO4, and concentrated to give the crude product. The crude product was suspended in water and PE. The resulting solid was collected by filtration, and then re-crystallized from ethanol to give the title compound. 'HNMR (400 MHz, CDC13) oe: 7.02 (dd, J= 9.78, 8.61 Hz, 1 H), 8.28 (t, J= 7.63 Hz, 1 H).To a solution of
Computed Properties
Molecular Weight:237.00
XLogP3:2.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:235.92845
Monoisotopic Mass:235.92845
Topological Polar Surface Area:37.3
Heavy Atom Count:12
Complexity:188
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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5-Bromo-2,4-difluorobenzoic acid
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