Methyl 3-amino-5-nitrobenzoate

Base Information

• Chemical Name: Methyl 3-amino-5-nitrobenzoate
• CAS No.: 23218-93-1
• Molecular Formula: C8H8N2O4
• Molecular Weight: 196.163
• Hs Code.: 2922499990
• European Community (EC) Number: 673-556-0
• DSSTox Substance ID: DTXSID40373407
• Nikkaji Number: J88.136H
• Wikidata: Q82161558
• Mol file: 23218-93-1.mol

Synonyms:methyl 3-amino-5-nitrobenzoate;23218-93-1;3-Amino-5-nitrobenzoic acid methyl ester;Benzoic acid, 3-amino-5-nitro-, methyl ester;3-amino-5-nitro-benzoic acid methyl ester;MFCD00461253;Benzoic acid,3-amino-5-nitro-, methyl ester;methyl3-amino-5-nitrobenzoate;SCHEMBL1997115;Methyl-5-amino-3-nitrobenzoate;DTXSID40373407;HZVBRLJDOZZHFL-UHFFFAOYSA-N;AMY31784;STK895075;AKOS001600382;CS-W005262;DS-2810;EU-0001593;FT-0693540;EN300-77886;SR-01000400440;J-015039;SR-01000400440-1;Z276142570

Chemical Property of Methyl 3-amino-5-nitrobenzoate

Chemical Property:

• Vapor Pressure: 2.18E-06mmHg at 25°C
• Melting Point: 165-166°C (dec.)
• Refractive Index: 1.606
• Boiling Point: 393.1 °C at 760 mmHg
• PKA: 1.34±0.10(Predicted)
• Flash Point: 191.5 °C
• PSA: 98.14000
• Density: 1.386 g/cm³
• LogP: 2.06800
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 196.04840674
• Heavy Atom Count: 14
• Complexity: 238

Purity/Quality:

99%, ^*data from raw suppliers

Methyl3-Amino-5-nitrobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3-amino-5-nitrobenzoate

There total 6 articles about Methyl 3-amino-5-nitrobenzoate 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: 100.0%

methanol (67-56-1) + 3-amino-5-nitro-benzoic acid (618-84-8) → 3-amino-5-nitro-benzoic acid methyl ester (23218-93-1)

Guidance literature:

With acetyl chloride; at 80 ℃; for 48h;

DOI:10.1021/ol401989e

Reference yield: 88.0%

methyl 3,5-dinitrobenzoate (2702-58-1) → 3-amino-5-nitro-benzoic acid methyl ester (23218-93-1)

Guidance literature:

With diammonium sulfide; In methanol; for 5h; Reflux;

DOI:10.1016/j.tet.2016.03.096

Reference yield:

3,5-dinitrobenoyl chloride (99-33-2) → 3-amino-5-nitro-benzoic acid methyl ester (23218-93-1)

Guidance literature:

Multi-step reaction with 2 steps

2: 65 percent / triethylamine, 97percent formic acid / 10percent Pd on C / 1 h / 100 °C

With formic acid; triethylamine; palladium on activated charcoal;

DOI:10.1021/jo01312a039

upstream raw materials:

methyl 3,5-dinitrobenzoate

3,5-dinitrobenoyl chloride

3,5-dinitrobenzoic acid

methanol

Downstream raw materials:

methyl 3-cyano-5-nitrobenzoate

3-chloro-5-nitro-benzoic acid methyl ester

methyl 3-acetamido-5-nitrobenzoate

1-methylimidazolium chloride

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