Ethyl 4-acetamido-3-nitrobenzoate

Base Information

• Chemical Name: Ethyl 4-acetamido-3-nitrobenzoate
• CAS No.: 175204-17-8
• Molecular Formula: C11H12N2O5
• Molecular Weight: 252.227
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID90385090
• Wikidata: Q69757747
• ChEMBL ID: CHEMBL1481156
• Mol file: 175204-17-8.mol

Synonyms:ethyl 4-acetamido-3-nitrobenzoate;175204-17-8;ethyl 4-(acetylamino)-3-nitrobenzoate;Benzoic acid, 4-(acetylamino)-3-nitro-, ethyl ester;Oprea1_013882;MLS000861065;SCHEMBL6170744;CHEMBL1481156;DTXSID90385090;AQEATNDLNBFMRO-UHFFFAOYSA-N;HMS2802L04;CCG-41485;MFCD00173758;AKOS015889730;AS-68937;SMR000459849;FT-0643687;F18345;A811907;SR-01000631557-1

Chemical Property of Ethyl 4-acetamido-3-nitrobenzoate

Chemical Property:

• Vapor Pressure: 1E-08mmHg at 25°C
• Melting Point: 95-97°C
• Boiling Point: 462.3°Cat760mmHg
• Flash Point: 233.4°C
• PSA: 101.22000
• Density: 1.336g/cm³
• LogP: 2.32610
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 252.07462149
• Heavy Atom Count: 18
• Complexity: 339

Purity/Quality:

97% ^*data from raw suppliers

Ethyl 4-(acetylamino)-3-nitrobenzoate ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22
• Safety Statements: 22-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 4-acetamido-3-nitrobenzoate

There total 6 articles about Ethyl 4-acetamido-3-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: 75.0%

ethyl p-acetamidobenzoate (5338-44-3) → ethyl 4-(acetylamino)-3-nitrobenzoate (175204-17-8)

Guidance literature:

With sulfuric acid; nitric acid; for 2h; Reflux;

DOI:10.3390/molecules22111863

Reference yield:

ethyl 4-amino-3-nitrobenzoate (76918-64-4) + acetyl chloride (75-36-5) → ethyl 4-(acetylamino)-3-nitrobenzoate (175204-17-8)

Guidance literature:

Reference yield:

p-aminoethylbenzoate (94-09-7) → ethyl 4-(acetylamino)-3-nitrobenzoate (175204-17-8)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid / 0.25 h / Heating

2: 60percent nitric acid, conc. sulfuric acid / 1.) 0 deg C, 10 min, 2.) RT, 30 min

With sulfuric acid; nitric acid; In acetic acid;

DOI:10.1021/jm00010a023

upstream raw materials:

ethyl p-acetamidobenzoate

ethyl 4-amino-3-nitrobenzoate

acetyl chloride

p-aminoethylbenzoate

Downstream raw materials:

ethyl 4-(acetylamino)-3-aminobenzoate

ethyl 4-amino-3-nitrobenzoate