1-Chloro-2-methyl-3,5-dinitrobenzene

Base Information

• Chemical Name: 1-Chloro-2-methyl-3,5-dinitrobenzene
• CAS No.: 96-90-2
• Molecular Formula: C7H5 Cl N2 O4
• Molecular Weight: 216.581
• Hs Code.: 2904909090
• DSSTox Substance ID: DTXSID00541004
• Wikidata: Q72449675
• Mol file: 96-90-2.mol

Synonyms:1-Chloro-2-methyl-3,5-dinitrobenzene;96-90-2;2-Chloro-4,6-dinitrotoluene;SCHEMBL2210296;DTXSID00541004;MFCD00456399;AKOS015995112;BS-24508;CS-0153545;J-508717

Chemical Property of 1-Chloro-2-methyl-3,5-dinitrobenzene

Chemical Property:

• Melting Point: 49℃
• PSA: 91.64000
• Density: 1.532
• LogP: 3.51120
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 215.9937843
• Heavy Atom Count: 14
• Complexity: 249

Purity/Quality:

97% purity ^*data from raw suppliers

2-Chloro-4,6-dinitrotoluene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1Cl)[N+](=O)[O-])[N+](=O)[O-]

Technology Process of 1-Chloro-2-methyl-3,5-dinitrobenzene

There total 7 articles about 1-Chloro-2-methyl-3,5-dinitrobenzene 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:

2,4-dinitrotoluene (121-14-2) → 2,4,6-Trinitrotoluene (118-96-7) + 1-bromo-2-methyl-3,5-dinitrobenzene (18242-38-1) + 1-chloro-2-methyl-3,5-dinitrobenzene (96-90-2)

Guidance literature:

With sulfuric acid; nitric acid; chlorine; at 90 ℃; for 0.8h; Rate constant; Mechanism; Product distribution; further reaction times; oleum instead of sulphuric acid;

Reference yield:

2,4-dinitrotoluene (121-14-2) → 1-chloro-2-methyl-3,5-dinitrobenzene (96-90-2)

Guidance literature:

With sulfuric acid; chlorine; silver sulfate; at 85 ℃; for 40h; Yield given;

DOI:10.1021/jo00207a027

Reference yield:

2-chloro-4-nitrotoluene (121-86-8) → 1-chloro-2-methyl-3,5-dinitrobenzene (96-90-2) + 2-chloro-4,5-dinitro-toluene (56136-79-9)

Guidance literature:

With sulfuric acid; nitric acid; at 40 - 45 ℃; dann bei 90grad; man trennt die isomeren Verbindungen durch fraktionierte Krystallisation aus konz. Schwefelsaeure;

upstream raw materials:

6-chloro-2-nitrotoluene

2-chloro-4-nitrotoluene

2,4-dinitrotoluene

2-methylchlorobenzene

Downstream raw materials:

2-chloro-4,6-dinitrobenzoic acid

2,4,6-trichlorotoluene

5-chloro-4-methyl-m-phenylenediamine

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.