2-Chloro-4,6-dinitrobenzoic acid

Base Information

• Chemical Name: 2-Chloro-4,6-dinitrobenzoic acid
• CAS No.: 95192-61-3
• Molecular Formula: C₇H₃ClN₂O₆
• Molecular Weight: 246.564
• DSSTox Substance ID: DTXSID90376605
• Wikidata: Q82165495
• Mol file: 95192-61-3.mol

Synonyms:2-chloro-4,6-dinitrobenzoic acid;95192-61-3;SCHEMBL9737315;DTXSID90376605;FT-0749190

Chemical Property of 2-Chloro-4,6-dinitrobenzoic acid

Chemical Property:

• Vapor Pressure: 4.03E-07mmHg at 25°C
• Melting Point: 199-200 °C
• Refractive Index: 1.666
• Boiling Point: 400.1°Cat760mmHg
• PKA: 0.76±0.34(Predicted)
• Flash Point: 195.8°C
• PSA: 128.94000
• Density: 1.791g/cm³
• LogP: 2.90100
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 245.9679635
• Heavy Atom Count: 16
• Complexity: 324

Purity/Quality:

98%Min ^*data from raw suppliers

2-CHLORO-4,6-DINITROBENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])C(=O)O)Cl)[N+](=O)[O-]

Technology Process of 2-Chloro-4,6-dinitrobenzoic acid

There total 2 articles about 2-Chloro-4,6-dinitrobenzoic 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:

1-chloro-2-methyl-3,5-dinitrobenzene (96-90-2) → 2-chloro-4,6-dinitrobenzoic acid (95192-61-3)

Guidance literature:

With sodium dichromate; sulfuric acid;

DOI:10.1021/jo00207a027

Reference yield:

2,4-dinitrotoluene (121-14-2) → 2-chloro-4,6-dinitrobenzoic acid (95192-61-3)

Guidance literature:

Multi-step reaction with 2 steps

1: Ag₂SO₄, aq. H₂SO₄, Cl₂(gas) / 40 h / 85 °C

2: sodium dichromate, H₂SO₄

With sodium dichromate; sulfuric acid; chlorine; silver sulfate;

DOI:10.1021/jo00207a027

Reference yield:

2-chloro-4,6-dinitrobenzoic acid (95192-61-3) → 1-chloro-3,5-dinitrobenzene (618-86-0)

Guidance literature:

In water; at 125.6 ℃; Rate constant; Thermodynamic data; Kinetics; ΔH(excit.), ΔS(excit.); other temp.;

DOI:10.1021/jo00207a027

upstream raw materials:

1-chloro-2-methyl-3,5-dinitrobenzene

2,4-dinitrotoluene

Downstream raw materials:

1-chloro-3,5-dinitrobenzene

Refernces