2-Chloro-4,5-dinitrobenzoic acid

Base Information

• Chemical Name: 2-Chloro-4,5-dinitrobenzoic acid
• CAS No.: 33458-98-9
• Molecular Formula: C7H3ClN2O6
• Molecular Weight: 246.564
• DSSTox Substance ID: DTXSID301302204
• Mol file: 33458-98-9.mol

Synonyms:2-chloro-4,5-dinitrobenzoic acid;33458-98-9;2-Chloro-4,5-dinitro-benzoic acid;SCHEMBL1790306;YNOPZLWHBMWCPX-UHFFFAOYSA-N;DTXSID301302204;AKOS005215802;DB-303007;G10500

Chemical Property of 2-Chloro-4,5-dinitrobenzoic acid

Chemical Property:

• Melting Point: 165 °C
• Boiling Point: 451.8±45.0 °C(Predicted)
• PSA: 128.94000
• Density: 1.791±0.06 g/cm3(Predicted)
• LogP: 2.90100
• XLogP3: 1.9
• 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:

99% ^*data from raw suppliers

2-Chloro-4,5-dinitro-benzoicacid ＞95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Chloro-4,5-dinitrobenzoic acid

There total 3 articles about 2-Chloro-4,5-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: 95.0%

2-chloro-4-nitrobenzoic acid (99-60-5) → 2-chloro-4,5-dinitrobenzoic acid (33458-98-9)

Guidance literature:

With sulfuric acid; nitric acid; at 90 ℃; for 0.666667h;

Reference yield:

2-chloro-4-nitrobenzoic acid (99-60-5) + sulfuric acid (7664-93-9) + nitric acid (7697-37-2,78989-43-2) → 2-chloro-4,5-dinitrobenzoic acid (33458-98-9)

Guidance literature:

DOI:10.1007/BF02809650

Reference yield:

→ 2-chloro-4,5-dinitrobenzoic acid (33458-98-9)

Guidance literature:

2-Cl-Benzoesaeure, HNO3;

upstream raw materials:

2-chloro-4-nitrobenzoic acid

sulfuric acid

nitric acid

Downstream raw materials:

2-chloro-4-methoxy-5-nitrobenzoic acid

2-chloro-4-hydroxy-5-nitrobenzoic acid

2-chloro-4-(methylamino)-5-nitrobenzoic acid

2-Chloro-4,5-dinitro-benzoyl chloride