2-BROMO-3,4-DIFLUOROBENZOIC ACID
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2-BROMO-3,4-DIFLUOROBENZOIC ACID
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CAS No:
170108-05-1
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Formula:
C7H3BrF2O2
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Chemical Name:
2-BROMO-3,4-DIFLUOROBENZOIC ACID
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Synonyms:
2-BROMO-3,4-DIFLUOROBENZOIC ACID
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CAS No:
Characteristics
37.3
2.3
1.872±0.06 g/cm3(Predicted)
292.9±40.0 °C(Predicted)
131.0±27.3 °C
1.559
0.000811mmHg at 25°C
Safety Information
P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, P501
H302
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
2-BROMO-3,4-DIFLUOROBENZOIC ACID Use and Manufacturing
To a solution of 2-bromo-3, 4-difluoro-benzoic acid (2.50 g, 10.6 mmol) in N, Ndimethylfbrmarnide (25 mL) was added 1-hydroxybenzotriazole (2.15 g. 15.9 rnmol), IVNdiisopropyiethyiarnine (6.84 g, 53.0 mmoi) and N-ethyl-N?-(3-dimethylaminopropyl)carbodiimide hydrochloride (3.05 g, 15.9 mmol) under nitrogen atmosphere at room temperature. The mixture was stirred for 10 minutes and NOdimethyihydroxylarnine hydrochloride (1.04 g, 10.6 rnrnoi) was added. After stirred at room temperature overnight, the mixture was poured into water (80 mL) and extrated with ethyl acetate (75 mL) twice. The separated organic layers were washed with water(100 mL) twice, brine (50 mL) twice, dried over Na2SO4(), filtered, concentrated andpurified by silica gel column chromatography (petroleum ether : ethyl acetate = 10 : 1to 5 : 1) to give the title compound (1.9 g, 66 % yield) as yellow solids. 'H NIVIR (3001VIHz, CDC13) 7.26-7.17 (m, 1H), 7.14- 7.09 (m, 1H), 3.93 - 3.16 (m, 6H).
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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2-BROMO-3,4-DIFLUOROBENZOIC ACID
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