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HomeProduct name list3-Fluoro-4-nitrobenzoic acid

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: 2023-07-26 16:38:48
3-Fluoro-4-nitrobenzoic acid Structural

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%).
3-Fluoro-4-nitrobenzoic acid synthesis

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)
ghs
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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