4-Fluoro-2-hydroxybenzoic acid
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4-Fluoro-2-hydroxybenzoic acid
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CAS No:
345-29-9
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Formula:
C7H5FO3
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Chemical Name:
4-Fluoro-2-hydroxybenzoic acid
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Synonyms:
Benzoic acid,4-fluoro-2-hydroxy-;Salicylic acid,4-fluoro-;4-Fluoro-2-hydroxybenzoic acid;4-Fluorosalicylic acid;NSC 109099;4-Fluoro-2-hydroxybenzenecarboxylic acid
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CAS No:
4-Fluoro-2-hydroxybenzoic acid Basic Attributes
156.11
156.11
206-459-5
109099
DTXSID80188057
2918290000
Safety Information
NONH for all modes of transport
3
R36/37/38
S26
Xi: Irritant;
P261-P305 + P351 + P338
H315-H319-H335
4-Fluoro-2-hydroxybenzoic acid Use and Manufacturing
Dimethyl sulfoxide (DMSO, 4 L) was added to a dry 10 L four-necked flask, 2, 4-Difluorobenzoic acid (500 g, 3.16 mol)And NaOH (253 g, 6.32 mol), And warmed to 130 , the reaction for about 8h, TLC detection, Until the reaction is complete, the reaction system was reduced to room temperature, The reaction solution was slowly poured into 40L ice water, With concentrated hydrochloric acid to adjust the pH to 2 ~ 3 (adjust the temperature of the process is not higher than 20 )A large number of solid precipitation, continue stirring 2h suction filtration, the filter cake was washed with an appropriate amount of water, Obtained as a white solid, dried at 60 ° C for 12h under reduced pressure to give 4-fluorosalicylic acid 450g, yield 90percent.mp 184.9 ~ 185.2 ° C.Potassium carbonate (51.6 g, 373 mmol) was dried by heating at200 C for 12 h. This was treated with3-fluorophenol (16.5 g, 147 mmol) in a sealed container which was then pressurized with carbon monoxide to 61.2 bar (900psig). The reaction mixture was heated to175 C for 5 h. Subsequently, the reaction mixture was dissolved in water, acidified with concentrated hydrochloric acid, and filtered. The solid was washed with water, then hexanes. The, solid was then dissolved in EtOAc, dried over magnesium sulfate, and concentrated to give 12 g of solid. This crude solid was purified by flash chromatography using, CHC13/MeOH/HOAc (98/1/1) to give 11 g of a white solid which was recrystallized from toluene to give the title compound (9.5 g, 41percent) as needle solids. 1NMR
Computed Properties
Molecular Weight:156.11
XLogP3:2.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:156.02227218
Monoisotopic Mass:156.02227218
Topological Polar Surface Area:57.5
Heavy Atom Count:11
Complexity:160
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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