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3-????-4-??????

3-????-4-??????
3-????-4-?????? ??? ???
?? ??:
403-21-4
???:
3-????-4-??????
???(??):
3-????-4-??????
???:
3-Fluoro-4-nitrobenzoic acid
???(??):
BUTTPARK 32\01-75;3-Fluoro-4-nitrobenzoic;uoro-4-nitrobenzoic Acid;3-FLUORO-4-NITROBENZONICACID;3-FLUORO-4-NITROBENZOIC ACID;3-FLUORO-4-NITROBENZOIC CAID;3-Fluoro-4-nitrobenzoicacid95%;3-Fluoro-4-nitrobenzoicacid99%;4-Carboxy-2-fluoronitrobenzene;3-Fluoro-4-nitrobenzoicAcid>
CBNumber:
CB9155507
???:
C7H4FNO4
??? ??:
185.11
MOL ??:
403-21-4.mol

3-????-4-?????? ??

???
174-175°C
?? ?
372.8±27.0 °C(Predicted)
??
1.568±0.06 g/cm3(Predicted)
?? ??
Sealed in dry,Room Temperature
???
???? ???
??? ??
powder to crystal
?? ?? (pKa)
3.08±0.10(Predicted)
??
White to Light yellow to Green
InChI
InChI=1S/C7H4FNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11)
InChIKey
WVZBIQSKLXJFNX-UHFFFAOYSA-N
SMILES
C(O)(=O)C1=CC=C([N+]([O-])=O)C(F)=C1
CAS ??????
403-21-4(CAS DataBase Reference)
??
  • ?? ? ?? ??
  • ?? ? ???? ?? (GHS)
??? ?? Xi,Xn
?? ???? ?? 36/37/38-37/38-36-22
????? 26-36/37/39-37
?? ?? IRRITANT
HS ?? 29163990
????(GHS): GHS hazard pictograms
?? ?: Warning
??·?? ??:
?? ??·?? ?? ?? ?? ?? ?? ? ?? ?? P- ??
H315 ??? ??? ??? ????? ?? ????? ?? 2 ?? GHS hazard pictograms P264, P280, P302+P352, P321,P332+P313, P362
H319 ?? ?? ??? ??? ?? ? ?? ?? ??? ?? ?? 2A ?? GHS hazard pictograms P264, P280, P305+P351+P338,P337+P313P
H335 ?? ???? ??? ? ?? ?? ???? ?? - 1? ??;???? ?? ?? 3 ?? GHS hazard pictograms
??????:
P261 ??·?·??·???·??·...·????? ??? ????.
P304+P340 ???? ??? ??? ?? ??? ??? ???? ?? ??? ??? ????.
P305+P351+P338 ?? ??? ? ?? ?? ???? ????. ???? ?????? ?????. ?? ????.
P405 ???? ?????.
NFPA 704
0
2 0

3-????-4-?????? C??? ??, ??, ??

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3-Fluoro-4-nitrobenzoic Acid is used in the synthesis of ABT-072, a non-nucleoside HCV NS5B polymerase inhibitor.

Synthesis

To a solution of 3-fluoro-4-nitrobenzyl alcohol (2.97 g) in acetone (60 ml) was added Jones reagent (13 ml), prepared from chromic acid (26.7 g) and sulfuric acid (23 ml) in water (100 ml), dropwise at 0°C. The mixture was stirred on a ice-bath for 0.5 h and quenched with isopropanol (20 ml) to be concentrated in vacuo. The residue was dissolved in ethyl acetate (30 ml) and washed with water (30 ml X 3), and brine (30 ml X 1), successively. The organic layer was dried over sodium sulfate and concentrated in vacuo to obtain a yellow solid, that was triturated with hexane. 3-fluoro-4-nitrobenzoic acid as a pale yellow solid (2.94 g, 92%).
3-Fluoro-4-nitrobenzoic acid synthesis

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???( 308)?? ??
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