| Identification | More | [Name]
3-Fluoro-4-nitrobenzoic acid | [CAS]
403-21-4 | [Synonyms]
3-FLUORO-4-NITROBENZENECARBOXYLIC ACID
3-FLUORO-4-NITROBENZOIC ACID
BUTTPARK 32\01-75
3-Fluoro-4-nitrobenzoicacid95%
3-FLUORO-4-NITROBENZOIC CAID
3-Fluoro-4-nitrobenzoic
3-Fluoro-4-nitrobenzoic acid 99%
3-Fluoro-4-nitrobenzoicacid99%
3-FLUORO-4-NITROBENZONICACID
3-Fluoro-4-nitrobenzoic acid, 98+% | [Molecular Formula]
C7H4FNO4 | [MDL Number]
MFCD01862092 | [Molecular Weight]
185.11 | [MOL File]
403-21-4.mol |
| Chemical Properties | Back Directory | [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) | [InChIKey]
WVZBIQSKLXJFNX-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C1=CC=C([N+]([O-])=O)C(F)=C1 | [CAS DataBase Reference]
403-21-4(CAS DataBase Reference) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H315-H319-H335 | [Precautionary statements ]
P261-P280a-P304+P340-P305+P351+P338-P405-P501a | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin .
R37/38:Irritating to respiratory system and skin .
R36:Irritating to the eyes. | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S37:Wear suitable gloves . | [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
29163990 |
| Hazard Information | Back Directory | [Uses]
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%).
 | [References]
[1] Patent: WO2009/130481, 2009, A1. Location in patent: Page/Page column 145
[2] Journal of Medicinal Chemistry, 2005, vol. 48, # 6, p. 1729 - 1744
[3] Patent: EP1820799, 2007, A1
[4] Patent: WO2006/51851, 2006, A1. Location in patent: Page/Page column 60-61
[5] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 5, p. 1386 - 1391 |
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Jia Xing Isenchem Co.,Ltd
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