3-Fluoro-4-nitrobenzoic acid
- CAS NO.:403-21-4
- Empirical Formula: C7H4FNO4
- Molecular Weight: 185.11
- MDL number: MFCD01862092
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-11-05 19:05:58
What is 3-Fluoro-4-nitrobenzoic acid?
The Uses of 3-Fluoro-4-nitrobenzoic acid
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%).
Properties of 3-Fluoro-4-nitrobenzoic acid
Melting point: | 174-175°C |
Boiling point: | 372.8±27.0 °C(Predicted) |
Density | 1.568±0.06 g/cm3(Predicted) |
storage temp. | Sealed in dry,Room Temperature |
solubility | soluble in Methanol |
form | powder to crystal |
pka | 3.08±0.10(Predicted) |
color | 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) |
CAS DataBase Reference | 403-21-4(CAS DataBase Reference) |
Safety information for 3-Fluoro-4-nitrobenzoic acid
Signal word | Warning |
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
Computed Descriptors for 3-Fluoro-4-nitrobenzoic acid
InChIKey | WVZBIQSKLXJFNX-UHFFFAOYSA-N |
SMILES | C(O)(=O)C1=CC=C([N+]([O-])=O)C(F)=C1 |
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