3-Bromo-5-fluorobenzoic acid
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3-Bromo-5-fluorobenzoic acid
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CAS No:
176548-70-2
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Formula:
C7H4BrFO2
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Chemical Name:
3-Bromo-5-fluorobenzoic acid
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Synonyms:
3-Bromo-5-fluorobenzoic acid 98%;5-fluoro-3-bromobenzoic acid;3-FLUORO-5-BROMOBENZOIC ACID 98%;3-BroMo-5-fluorobenzoic Acid, 97+%;3 - broMine - 5 - fluoro benzoic acid;5-BROMO-3-FLUOROBENZOIC ACID;3-FLUORO-5-BROMOBENZOIC ACID;3-BROMO-5-FLUOROBENZOIC ACID
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CAS No:
Characteristics
37.3
2.4
white solid
1.789±0.06 g/cm3(Predicted)
140 °C
303.3±27.0 °C(Predicted)
137.3±23.7 °C
1.583
Insoluble in water.
0.002mmHg at 25°C
Safety Information
IRRITANT
36/37/38-36-22
26-36/37/39-36/37
Xi,Xn
Irritant
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 8 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Bromo-5-fluorobenzoic acid Use and Manufacturing
A mixture of 3-bromo-5-fluorobenzonitrile (2.8 g, 13.8 mmol) and aqueous sodium hydroxide (5 M, 28 mL) was heated to reflux for 2 h. After cooling to room temperature, pH was adjusted to 1 by the addition of concentrated hydrochloric acid. The formed precipitate was collected by filtration, the solid was washed with cold water and dried to afford the title compound (2.8 g, 94percent). General procedure: To a 50 mL three-necked round-bottomed flask equippedwith a magnetic stirrer, the key intermediate 3 (0.02 mol), aromatic acid (0.02 mol), and dimethylaminopyridine (0.0002 mol) dissolved in dichloromethane (10 mL), and1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride(0.03 mol) were added. The reactions were reacted for 8-10 h at room temperature. Then, the solvent wasremoved under vacuum and recrystallized from ethanol to give the pure target compounds 4a-4aa with the yields of 78.0-91.0%.
Computed Properties
Molecular Weight:219.01
XLogP3:2.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:217.93787
Monoisotopic Mass:217.93787
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:163
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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