5-{[(3-Methyl-4-nitrophenyl)carbonyl]amino}benzene-1,3-dicarboxylic acid

Base Information

• Chemical Name: 5-{[(3-Methyl-4-nitrophenyl)carbonyl]amino}benzene-1,3-dicarboxylic acid
• CAS No.: 5755-27-1
• Molecular Formula: C16H12N2O7
• Molecular Weight: 206.118
• DSSTox Substance ID: DTXSID20973121
• Wikidata: Q82956981
• Mol file: 5755-27-1.mol

Synonyms:Cambridge id 5755271;Oprea1_343775;DTXSID20973121;CCG-3091;STK005783;AKOS003244111;SR-01000219107;SR-01000219107-1;Z85892436;5-(3-METHYL-4-NITROBENZAMIDO)BENZENE-1,3-DICARBOXYLIC ACID;5-{[(3-methyl-4-nitrophenyl)carbonyl]amino}benzene-1,3-dicarboxylic acid

Chemical Property of 5-{[(3-Methyl-4-nitrophenyl)carbonyl]amino}benzene-1,3-dicarboxylic acid

Chemical Property:

• Vapor Pressure: 5.55E-19mmHg at 25°C
• Melting Point: 151 - 168 °C (methanol); 176 °C (nitromethane)(Decomp.)
• Boiling Point: 706.3°C at 760 mmHg
• Flash Point: 381°C
• PSA: 130.79000
• Density: 2.11g/cm³
• LogP: -0.29660
• XLogP3: 2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 344.06445073
• Heavy Atom Count: 25
• Complexity: 537

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)[N+](=O)[O-]

Technology Process of 5-{[(3-Methyl-4-nitrophenyl)carbonyl]amino}benzene-1,3-dicarboxylic acid

There total 3 articles about 5-{[(3-Methyl-4-nitrophenyl)carbonyl]amino}benzene-1,3-dicarboxylic 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:

Hexahydro-1,3,5-trinitro-1,3,5-triazine (121-82-4,82030-42-0) → N-Methylformamide (123-39-7) + formaldehyd (50-00-0,30525-89-4,61233-19-0) + hydrogen cyanide (74-90-8) + carbon monoxide (201230-82-2) + 1-nitroso-3,5-dinitro-1,3,5-triazacyclohexane (5755-27-1) + formamide (77287-34-4,77287-35-5,60100-09-6)

Guidance literature:

In neat (no solvent); at 195 - 215 ℃; Mechanism; other temperature; other isotopes; other phase; rates of formation of the gaseous pyrolysis products;

DOI:10.1021/j100201a036

Reference yield:

Hexahydro-1,3,5-trinitro-1,3,5-triazine (121-82-4,82030-42-0) → 1,3,5-trinitroso-1,3,5-triazinane (13980-04-6) + 1-nitroso-3,5-dinitro-1,3,5-triazacyclohexane (5755-27-1) + Hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazine (80251-29-2)

Guidance literature:

In benzene; at 240 ℃; Rate constant; decomposition in sealed tube;

DOI:10.1021/j100079a019

Reference yield:

Hexahydro-1,3,5-trinitro-1,3,5-triazine (121-82-4,82030-42-0) → formaldehyd (50-00-0,30525-89-4,61233-19-0) + hydrogen cyanide (74-90-8) + carbon monoxide (201230-82-2) + 1-nitroso-3,5-dinitro-1,3,5-triazacyclohexane (5755-27-1) + water (7732-18-5) + nitrogen(II) oxide (10102-43-9)

Guidance literature:

at 198 ℃; Mechanism; other temperature; also with isotopic labelled RDX; deuterium kinetic isotope effects; isotopic crossover experiments;

DOI:10.1021/j100201a037

upstream raw materials:

Hexahydro-1,3,5-trinitro-1,3,5-triazine

Downstream raw materials:

Hexahydro-1,3,5-trinitro-1,3,5-triazine

Refernces

• 1、 Behrens, Richard,Bulusu, Suryanarayana. "Thermal Decomposition of Energetic Materials. 3. Temporal Behaviors of the Rates of Formation of Gaseous Pyrolysis Products from Condensed-Phase Decomposition of 1,3,5-Trinitrohexahydro-s-triazine". . p. 8877 - 8891. Retrieved 2007/10/02.