3-Fluoro-4-nitrobenzoic acid

Base Information

• Chemical Name: 3-Fluoro-4-nitrobenzoic acid
• CAS No.: 403-21-4
• Molecular Formula: C7H4FNO4
• Molecular Weight: 185.111
• Hs Code.: 29163990
• European Community (EC) Number: 630-059-3
• NSC Number: 25749
• DSSTox Substance ID: DTXSID60960737
• Nikkaji Number: J994.854F
• Wikidata: Q72475243
• Mol file: 403-21-4.mol

Synonyms:3-Fluoro-4-nitrobenzoic acid;403-21-4;4-nitro-3-fluorobenzoic acid;3-fluoro-4-nitrobenzenecarboxylic acid;453-21-4;3-Fluoro-4-nitro-benzoic acid;MFCD01862092;3-FLUORO-4-NITROBENZENECARBOXYLICACID;3-fluoro-4-nitrobenzoicacid;Benzoic acid, 3-fluoro-4-nitro-;NSC25749;SCHEMBL6238;3-Fluor-4-nitro-benzoesaure;3-fluoro-4-nitrobenzonic acid;3-fluoro-4-nitroberizoic acid;3-fluoro 4-nitro benzoic acid;3-fluoro-4-nitro benzoic acid;4-Nitro-3-fluoro benzoic acid;DTXSID60960737;CS-D1499;BBL100714;CL4111;NSC-25749;STL554508;AKOS005069496;AKOS015967181;AC-2917;3-fluoro-4-nitrobenzene carboxylic acid;BP-13090;SY003335;3-Fluoro-4-nitrobenzoic acid, AldrichCPR;A6749;AM20040413;F0670;FT-0650464;FT-0651754;EN300-64892;11P-237;J-512503;Z995046708

Chemical Property of 3-Fluoro-4-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 3.23E-06mmHg at 25°C
• Melting Point: 174-175 °C
• Boiling Point: 372.8 °C at 760 mmHg
• PKA: 3.08±0.10(Predicted)
• Flash Point: 179.3 °C
• PSA: 83.12000
• Density: 1.568 g/cm³
• LogP: 1.95530
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 185.01243577
• Heavy Atom Count: 13
• Complexity: 227

Purity/Quality:

99% ^*data from raw suppliers

3-Fluoro-4-nitrobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-37/38-36-22
• Safety Statements: 26-36/37/39-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)F)[N+](=O)[O-]
• Uses: 3-Fluoro-4-nitrobenzoic Acid is used in the synthesis of ABT-072, a non-nucleoside HCV NS5B polymerase inhibitor.

Technology Process of 3-Fluoro-4-nitrobenzoic acid

There total 6 articles about 3-Fluoro-4-nitrobenzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

(3-fluoro-4-nitrophenyl)methanol (503315-74-0) → 3-fluoro-4-nitrobenzoic acid (403-21-4)

Guidance literature:

With jones reagent; calcium carbonate; In water; acetone; at 0 ℃; for 0.5h;

Reference yield: 83.0%

2-fluoro-4-methyl-1-nitrobenzene (446-34-4) → 3-fluoro-4-nitrobenzoic acid (403-21-4)

Guidance literature:

With potassium dichromate; sulfuric acid; In acetic acid; at 120 ℃; for 2h;

Reference yield: 58.0%

(±)-methyl 2-(4-nitro-3-fluorophenyl)propanoate (86790-39-8) → 3-fluoro-4-nitrobenzoic acid (403-21-4)

Guidance literature:

With potassium dichromate; sulfuric acid;

DOI:10.1016/S0040-4020(01)00398-2

upstream raw materials:

2-fluoro-4-methyl-1-nitrobenzene

(±)-methyl 2-(4-nitro-3-fluorophenyl)propanoate

5-methyl-2-nitroaniline

ortho-nitrofluorobenzene

Downstream raw materials:

3-fluoro-4-nitro-benzoic acid-(2-diethylamino-ethyl ester); hydrochloride

3-fluoro-4-nitrobenzoic acid t-butyl ester

3-methylamino-4-nitro-benzoic acid

Refernces

• 1、 -. "PYRROLE ANTIFUNGAL AGENTS". Page/Page column 145. . Retrieved 2009/12/05.
• 2、 -. "Pyrimido-Benzimidazole Derivatives and the Use Thereof in the Form of Agonists and Antagonists of Melanocortin Receptors". Page/Page column 5. . Retrieved 2009/09/05.