Methyl 2-bromo-3,5-dinitrobenzoate

Base Information

• Chemical Name: Methyl 2-bromo-3,5-dinitrobenzoate
• CAS No.: 36749-41-4
• Molecular Formula: C8H5BrN2O6
• Molecular Weight: 305.041
• Hs Code.: 2916399090
• NSC Number: 159525
• DSSTox Substance ID: DTXSID60303645
• Wikidata: Q82049028
• Mol file: 36749-41-4.mol

Synonyms:methyl 2-bromo-3,5-dinitrobenzoate;36749-41-4;2-Bromo-3,5-dinitro-benzoic acid methyl ester;NSC159525;SCHEMBL13987139;DTXSID60303645;XSJXJYYYTKHXQW-UHFFFAOYSA-N;methyl2-bromo-3,5-dinitrobenzoate;AKOS011218881;NSC-159525;CS-0361760;2-bromo-3,5-dinitrobenzoic acid methyl ester

Chemical Property of Methyl 2-bromo-3,5-dinitrobenzoate

Chemical Property:

• Vapor Pressure: 2.22E-05mmHg at 25°C
• Melting Point: 106-108 °C
• Boiling Point: 360.5°Cat760mmHg
• Flash Point: 171.8°C
• PSA: 117.94000
• Density: 1.824g/cm³
• LogP: 3.09850
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 303.93310
• Heavy Atom Count: 17
• Complexity: 338

Purity/Quality:

Methyl2-bromo-3,5-dinitrobenzoate 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 2-bromo-3,5-dinitrobenzoate

There total 3 articles about Methyl 2-bromo-3,5-dinitrobenzoate 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: 65.0%

methyl 2-bromo-5-nitrobenzoate (6942-36-5) → 2-bromo-3,5-dinitro-benzoic acid methyl ester (36749-41-4)

Guidance literature:

With sulfuric acid; nitric acid; at 40 ℃; for 60h;

Reference yield:

2-bromo-3-nitro-benzoic acid (573-54-6) → 2-bromo-3,5-dinitro-benzoic acid methyl ester (36749-41-4)

Guidance literature:

Multi-step reaction with 2 steps

1: concentrated sulfuric acid; fuming nitric acid

2: hydrogen chloride

With hydrogenchloride; sulfuric acid; nitric acid;

DOI:10.1021/ja01273a039

Reference yield:

methanol (67-56-1) + 2-bromo-3,5-dinitro-benzoic acid (116529-60-3) → 2-bromo-3,5-dinitro-benzoic acid methyl ester (36749-41-4)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/ja01273a039

upstream raw materials:

methanol

2-bromo-3,5-dinitro-benzoic acid

2-bromo-3-nitro-benzoic acid

methyl 2-bromo-5-nitrobenzoate

Downstream raw materials:

3,5-bis-acetylamino-2-bromo-benzoic acid methyl ester