4-Amino-3-fluorobenzoic acid
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4-Amino-3-fluorobenzoic acid
structure -
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CAS No:
455-87-8
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Formula:
C7H6FNO2
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Chemical Name:
4-Amino-3-fluorobenzoic acid
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Synonyms:
Benzoic acid,4-amino-3-fluoro-;4-Amino-3-fluorobenzoic acid;NSC 25758;3-Fluoro-4-aminobenzoic acid
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CAS No:
4-Amino-3-fluorobenzoic acid Basic Attributes
155.13
155.13
207-250-1
25758
DTXSID70196540
2922499990
Characteristics
63.3
1
Fine Needles
1.4±0.1 g/cm3
215-216 °C
320.8°C at 760 mmHg
147.8±23.7 °C
1.606
Safety Information
IRRITANT
DG2525000
Xi
Irritant
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
4-Amino-3-fluorobenzoic acid Use and Manufacturing
In a 1000 mL round bottom single-necked flask, palladium on carbon (2 g)And the mixture was dissolved in 300 ml of a mixed solvent of methanol and tetrahydrofuran, Further 3-fluoro-4-nitrobenzoic acid (30 g, 190 mmol, leq) was added, The reaction system was filled with hydrogen gas and stirred at room temperature for 15 hours.After completion of the reaction, the reaction solution was filtered through Celite to obtain a filtrate, and the filtrate was dried to obtain a white solid, Dry the solids in an oven to give a dry white solid (24. 86 g, 98.6percent).General procedure: Before each run, the system (see Fig.4) was allowed to equilibrate by pumping solvent through for 30min with the Tube-in-Tube device at 16bar of hydrogen. An omnifit cartridge (20.0mm OD, 15.0mm ID) containing 1g of Pd-C catalyst was used. To avoid an overpressure of the system in the event of blockage, the upper pressure cut-off limit on the Knauer pump was set to 25bar. With the injection loop disconnected from the flow line, the loop was opened and filled manually (using a syringe) with 3.6mL of a 0.076M solution of starting material in ethanol (excess starting material solution exiting the loop was recovered for reuse). The injection loop was then closed off and switched into the flow stream. The outlet from the system (downstream of the back-pressure regulator) was collected for 120min. The solvent was removed under reduced pressure (using a rotary evaporator followed by a 2-stage rotary vane pump) to afford the product.
Computed Properties
Molecular Weight:155.13
XLogP3:1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:155.03825660
Monoisotopic Mass:155.03825660
Topological Polar Surface Area:63.3
Heavy Atom Count:11
Complexity:163
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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