2-Fluoro-5-nitrobenzoic acid

Base Information

• Chemical Name: 2-Fluoro-5-nitrobenzoic acid
• CAS No.: 7304-32-7
• Molecular Formula: C7H4FNO4
• Molecular Weight: 185.111
• Hs Code.: 29163990
• European Community (EC) Number: 627-772-7
• NSC Number: 133450
• DSSTox Substance ID: DTXSID90299880
• Nikkaji Number: J1.129.995D,J374.724G
• Wikidata: Q72475245
• Mol file: 7304-32-7.mol

Synonyms:NSC 133450;

Chemical Property of 2-Fluoro-5-nitrobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 4.03E-05mmHg at 25°C
• Melting Point: 142-144 °C(lit.)
• Boiling Point: 337.7 °C at 760 mmHg
• PKA: 2.54±0.10(Predicted)
• Flash Point: 158 °C
• PSA: 83.12000
• Density: 1.568 g/cm³
• LogP: 1.95530
• Storage Temp.: Refrigerator
• Solubility.: Soluble in chloroform, ethanol.
• XLogP3: 1.5
• 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

2-Fluoro-5-nitrobenzoic Acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)F
• Uses: 2-Fluoro-5-nitrobenzoic acid may be used in the synthesis of dibenz[b,f]oxazepin-11(10H)-ones, via the nucleophilic aromatic substitution (SNAr) of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH of various 2-aminophenols on solid support, synthesis of substituted dibenzazocines on solid support, via SNAr of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH function of the immobilized polysubstituted phenols, in the synthesis of oxazepines. 2-Fluoro-5-nitrobenzoic acid may be used in the synthesis of:dibenz[b,f]oxazepin-11(10H)-ones, via the nucleophilic aromatic substitution (SNAr) of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH of various 2-aminophenols on solid supportsynthesis of substituted dibenzazocines on solid support, via SNAr of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH function of the immobilized polysubstituted phenolsin the synthesis of oxazepines

Technology Process of 2-Fluoro-5-nitrobenzoic acid

There total 8 articles about 2-Fluoro-5-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: 93.0%

o-fluoro-benzoic acid (445-29-4) → 2-fluoro-5-nitrobenzoic acid (7304-32-7)

Guidance literature:

With sulfuric acid; nitric acid; at 10 - 25 ℃; for 2h;

Reference yield: 76.3%

2-fluoro-5-nitrobenzonitrile (17417-09-3) → 2-fluoro-5-nitrobenzoic acid (7304-32-7)

Guidance literature:

With sulfuric acid; In water; at 100 ℃; for 2h;

DOI:10.1016/j.bmc.2021.116396

Reference yield:

o-fluoro-benzoic acid (445-29-4) → 2-fluoro-5-nitrobenzoic acid (7304-32-7) + 2-fluoro-3-nitro-benzoic acid (317-46-4)

Guidance literature:

With nitric acid;

upstream raw materials:

o-fluoro-benzoic acid

nitric acid

2-Fluorotoluene

2-fluoro-5-nitrobenzonitrile

Downstream raw materials:

2-Fluor-5-nitrobenzoesaeure-aethylester

2-azido-5-nitrobenzoic acid

5-amino-2-fluorobenzoic acid

NPB