3-Acetamido-5-nitrobenzoic acid

Base Information

• Chemical Name: 3-Acetamido-5-nitrobenzoic acid
• CAS No.: 5464-58-4
• Molecular Formula: C9H8 N2 O5
• Molecular Weight: 224.173
• Hs Code.: 2924299090
• European Community (EC) Number: 226-760-5
• NSC Number: 15321
• UNII: U5S684G9YW
• DSSTox Substance ID: DTXSID60203070
• Nikkaji Number: J210.531D
• Wikidata: Q72434093
• Mol file: 5464-58-4.mol

Synonyms:3-Acetamido-5-nitrobenzoic acid;5464-58-4;3-Acetylamino-5-Nitrobenzoic Acid;3-(acetylamino)-5-nitrobenzoic acid;U5S684G9YW;EINECS 226-760-5;NSC-15321;NSC15321;UNII-U5S684G9YW;Oprea1_357987;SCHEMBL711162;SCHEMBL19334378;DTXSID60203070;3-Acetylamino-5-nitro-benzoic acid;MFCD00458683;NSC 15321;STK366082;AKOS005442450;7-methoxy-4-oxo-chromene-2-carbonitrile;BENZOIC ACID, 3-(ACETYLAMINO)-5-NITRO-;A830283;EN300-11701650

Chemical Property of 3-Acetamido-5-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 1.65E-10mmHg at 25°C
• Boiling Point: 492.3°Cat760mmHg
• Flash Point: 251.6°C
• PSA: 112.22000
• Density: 1.526g/cm³
• LogP: 1.84760
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 224.04332136
• Heavy Atom Count: 16
• Complexity: 312

Purity/Quality:

98%min ^*data from raw suppliers

3-Acetylamino-5-nitrobenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]
• Uses: 3-Acetylamino-5-nitrobenzoicacid (CAS# 5464-58-4) is an intermediate in the synthesis of 4-Deiodo-amidotrizoic Acid (D230440), obtained from 3,5-Dinitrobenzenemethanol. It can also be used in biological study for quality environmental risk assessment of photolytic transformation products of iodinated X-ray contrast agent diatrizoic acid.

Technology Process of 3-Acetamido-5-nitrobenzoic acid

There total 3 articles about 3-Acetamido-5-nitrobenzoic 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:

acetic anhydride (108-24-7) → 3-acetylamino-5-nitro-benzoic acid (5464-58-4)

Guidance literature:

With water;

DOI:10.1021/ja01594a066

Reference yield:

3-amino-5-nitro-benzoic acid (618-84-8) + acetic anhydride (108-24-7) → 3-acetylamino-5-nitro-benzoic acid (5464-58-4)

Guidance literature:

Reference yield:

→ 3-acetylamino-5-nitro-benzoic acid (5464-58-4)

Guidance literature:

entspr. 5-Aminobenzoesaeure (II), NaOH, Ac2O;

upstream raw materials:

3-amino-5-nitro-benzoic acid

acetic anhydride

Downstream raw materials:

N-[5-nitro-3-(N,N-dimethylaminocarbonyl)]phenylacetamide

3-acetylamino-2,4,6-triiodo-5-octanoylamino-benzoic acid

3-acetylamino-5-heptanoylamino-2,4,6-triiodo-benzoic acid

3-acetylamino-5-hexanoylamino-2,4,6-triiodo-benzoic acid

Refernces