2-Methoxy-4,6-dinitrobenzoic acid

Base Information

• Chemical Name: 2-Methoxy-4,6-dinitrobenzoic acid
• CAS No.: 95192-63-5
• Molecular Formula: C8H6 N2 O7
• Molecular Weight: 242.14
• DSSTox Substance ID: DTXSID50376606
• Wikidata: Q82165496
• Mol file: 95192-63-5.mol

Synonyms:2-methoxy-4,6-dinitrobenzoic acid;95192-63-5;DTXSID50376606;MFCD06410772;STK687632;AKOS005600487;CS-0321654;FT-0748950;BENZOIC ACID,2-METHOXY-4,6-DINITRO-

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

Chemical Property:

• Vapor Pressure: 4.98E-09mmHg at 25°C
• Melting Point: 150-152 °C
• Refractive Index: 1.625
• Boiling Point: 453.9°Cat760mmHg
• PKA: 1.04±0.34(Predicted)
• Flash Point: 228.3°C
• PSA: 138.17000
• Density: 1.618g/cm³
• LogP: 2.25620
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 242.01750053
• Heavy Atom Count: 17
• Complexity: 334

Purity/Quality:

98%Min ^*data from raw suppliers

2-METHOXY-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: COC1=CC(=CC(=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

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

There total 2 articles about 2-Methoxy-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: 47.0%

methyl 2,4,6-trinitrobenzoate (15012-38-1) + sodium methylate (124-41-4) → 4-methoxy-2,6-dinitrobenzoic acid (95192-59-9) + 2-methoxy-4,6-dinitrobenzoic acid (95192-63-5)

Guidance literature:

methyl 2,4,6-trinitrobenzoate; sodium methylate; In methanol; for 0.666667h; Heating;

With sodium hydroxide; In methanol; water; at 80 ℃; for 3h;

DOI:10.1021/jo051425c

Reference yield: 20.0%

2-methoxy-4,6-dinitrotoluene (95192-65-7) → 4,6-dinitrosalicylic acid (65841-03-4) + 2-methoxy-4,6-dinitrobenzoic acid (95192-63-5)

Guidance literature:

With sodium dichromate; sulfuric acid;

DOI:10.1021/jo00207a027

Reference yield:

2-methoxy-4,6-dinitrobenzoic acid (95192-63-5) → 4,6-dinitrosalicylic acid (65841-03-4)

Guidance literature:

In water; at 127.7 ℃; Rate constant; Kinetics; other temp.;

DOI:10.1021/jo00207a027

upstream raw materials:

2-methoxy-4,6-dinitrotoluene

methyl 2,4,6-trinitrobenzoate

sodium methylate

Downstream raw materials:

4,6-dinitrosalicylic acid

Refernces

• 1、 Segura, Pascual,Bunnett, Joseph F.,Villanova, Laura. "Substituent Effects on the Decarboxylation of Dinitrobenzoate Ions, Representative Aromatic SE1 Reactions". . p. 1041 - 1045. Retrieved 2007/10/02.