3-Methyl-2,5-dinitrobenzoic acid

Base Information

• Chemical Name: 3-Methyl-2,5-dinitrobenzoic acid
• CAS No.: 70343-15-6
• Molecular Formula: C₈H₆N₂O₆
• Molecular Weight: 226.145
• DSSTox Substance ID: DTXSID60500359
• Nikkaji Number: J1.450.198C
• Wikidata: Q82351889
• Mol file: 70343-15-6.mol

Synonyms:3-Methyl-2,5-dinitrobenzoic acid;70343-15-6;2,5-DINITRO-3-METHYLBENZOIC ACID;SCHEMBL11042208;DTXSID60500359;JYZQVZXTHUOWMN-UHFFFAOYSA-N

Chemical Property of 3-Methyl-2,5-dinitrobenzoic acid

Chemical Property:

• Melting Point: 180.5°C
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 367.74°C (rough estimate)
• PSA: 128.94000
• Density: 1.6136 (rough estimate)
• LogP: 2.55600
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 226.02258592
• Heavy Atom Count: 16
• Complexity: 320

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): 3
• Hazard Codes: 3

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

Technology Process of 3-Methyl-2,5-dinitrobenzoic acid

There total 2 articles about 3-Methyl-2,5-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:

2-amino-3-methyl-5-nitrobenzoic acid (70343-14-5) → 2,5-dinitro-3-methylbenzoic acid (70343-15-6)

Guidance literature:

With dihydrogen peroxide; trifluoroacetic acid; trifluoroacetic anhydride;

DOI:10.1021/jo01328a037

Reference yield:

7-methyl-5-nitro-1H-indole-2,3-dione (70343-13-4) → 2,5-dinitro-3-methylbenzoic acid (70343-15-6)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) NaOH, (ii) H₂O₂, (iii) AcOH

2: (CF₃CO)2O, CF₃CO₂H, H₂O₂

With dihydrogen peroxide; trifluoroacetic acid; trifluoroacetic anhydride;

DOI:10.1021/jo01328a037

Reference yield:

2,5-dinitro-3-methylbenzoic acid (70343-15-6) → 2,5-dinitro-3-methylaniline (65321-68-8)

Guidance literature:

With sodium azide; sulfuric acid; sulfur trioxide;

DOI:10.1021/jo01328a037

upstream raw materials:

2-amino-3-methyl-5-nitrobenzoic acid

7-methyl-5-nitro-1H-indole-2,3-dione

Downstream raw materials:

2,5-dinitro-3-methylaniline