3,6-Dinitrophthalic acid

Base Information

• Chemical Name: 3,6-Dinitrophthalic acid
• CAS No.: 2300-16-5
• Molecular Formula: C8H4 N2 O8
• Molecular Weight: 256.128
• Hs Code.: 2917399090
• European Community (EC) Number: 218-950-1
• UNII: ZW8S2B8R29
• DSSTox Substance ID: DTXSID50177554
• Nikkaji Number: J213.174I
• Wikidata: Q83047883
• Mol file: 2300-16-5.mol

Synonyms:3,6-Dinitrophthalic acid;2300-16-5;EINECS 218-950-1;3,6-dinitrobenzene-1,2-dicarboxylic acid;ZW8S2B8R29;3,6-Dinitrophthalsaure;UNII-ZW8S2B8R29;SCHEMBL3826317;DTXSID50177554;CAA30016;AKOS003398232;3,6-Dinitro-1,2-benzenedicarboxylic acid;1,2-Benzenedicarboxylic acid, 3,6-dinitro-;EN300-18713698

Chemical Property of 3,6-Dinitrophthalic acid

Chemical Property:

• Vapor Pressure: 1.27E-10mmHg at 25°C
• Boiling Point: 495.2°Cat760mmHg
• PKA: 0.17±0.29(Predicted)
• Flash Point: 219.2°C
• PSA: 166.24000
• Density: 1.853g/cm³
• LogP: 1.94580
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 255.99676509
• Heavy Atom Count: 18
• Complexity: 359

Purity/Quality:

97% ^*data from raw suppliers

3,6-DINITROPHTALIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,6-Dinitrophthalic acid

There total 14 articles about 3,6-Dinitrophthalic 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: 54.0%

1,4,5-trinitronaphthalene (2243-95-0) → 1,4,5,7-tetranitronaphthalene (2217-58-5) + 3,6-dinitrobenzene-1,2-dioic acid (2300-16-5)

Guidance literature:

With water; nitric acid; at 120 - 130 ℃; for 24h;

DOI:10.1021/ol061913m

Reference yield:

1,5-dinitronaphthalene (605-71-0) → 3,6-dinitrobenzene-1,2-dioic acid (2300-16-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 91 percent / nitric acid; conc. sulfuric acid / 3 h / cooling

2: 54 percent / nitric acid; water / 24 h / 120 - 130 °C

With sulfuric acid; water; nitric acid;

DOI:10.1021/ol061913m

Reference yield:

1-bromo-2,4,5,8-tetranitro-naphthalene → 3,6-dinitrobenzene-1,2-dioic acid (2300-16-5)

Guidance literature:

With nitric acid; at 165 ℃; im geschlossenen Rohr;

DOI:10.1007/BF02665842

upstream raw materials:

1,4,5,7-tetranitronaphthalene

1,2,5,8-tetranitro-naphthalene

1,5-dinitronaphthalene

1,4,5-trinitronaphthalene

Downstream raw materials:

N¹,N²-bis(4-methoxyphenyl)-3,6-dinitrobenzene-1,2-diamide