3-Acetamidobenzoic acid

Base Information

• Chemical Name: 3-Acetamidobenzoic acid
• CAS No.: 587-48-4
• Deprecated CAS: 861510-59-0
• Molecular Formula: C9H9NO3
• Molecular Weight: 179.175
• Hs Code.: 29242998
• European Community (EC) Number: 209-600-9
• NSC Number: 4001
• DSSTox Substance ID: DTXSID2060418
• Nikkaji Number: J95.025D
• Wikidata: Q81989093
• ChEMBL ID: CHEMBL116095
• Mol file: 587-48-4.mol

Synonyms:3-acetamidobenzoate sodium salt;3-acetamidobenzoic acid;3-acetamidobenzoic acid, monosodium salt

Chemical Property of 3-Acetamidobenzoic acid

Chemical Property:

• Appearance/Colour: beige powder
• Vapor Pressure: 1.15E-08mmHg at 25°C
• Melting Point: 247-252 °C
• Refractive Index: 1.5600 (estimate)
• Boiling Point: 444.1 °C at 760 mmHg
• PKA: pK1: 4.07 (25°C)
• Flash Point: 222.4 °C
• PSA: 66.40000
• Density: 1.326 g/cm³
• LogP: 1.41620
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.058243149
• Heavy Atom Count: 13
• Complexity: 215

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Acetamidobenzoic Acid ^*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

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)NC1=CC=CC(=C1)C(=O)O

Technology Process of 3-Acetamidobenzoic acid

There total 21 articles about 3-Acetamidobenzoic 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: 95.0%

meta-aminobenzoic acid (99-05-8,159139-79-4) + tiolacetic acid (507-09-5) → 3-acetylaminobenzoic acid (587-48-4)

Guidance literature:

With copper(II)-grafted guanidine acetic acid-modified magnetite nanoparticles; In water; at 20 ℃; for 0.0833333h; chemoselective reaction; Green chemistry;

DOI:10.1002/aoc.3744

Reference yield: 90.0%

meta-aminobenzoic acid (99-05-8,159139-79-4) + acetone (67-64-1) → 3-acetylaminobenzoic acid (587-48-4)

Guidance literature:

With chloroform; dimethyl sulfoxide; at 120 ℃; for 24h; Green chemistry;

DOI:10.1002/aoc.5855

Reference yield: 60.0%

meta-aminobenzoic acid (99-05-8,159139-79-4) + acetyl chloride (75-36-5) → 3-acetylaminobenzoic acid (587-48-4)

Guidance literature:

With N-(2-Aminoethyl)glycine; In toluene; at 20 ℃; for 5h;

DOI:10.1002/ardp.200700177

upstream raw materials:

3-Methylacetanilide

acetic anhydride

N-(3-Carboxy-phenyl)-N'-phenyl-thioharnstoff

acetamide

Downstream raw materials:

bis-[4-(3-acetylamino-benzoyloxy)-phenyl]-sulfone

2-nitro-5-acetylaminobenzoic acid

3-acetylamino-4-nitro-benzoic acid

3-acetylamino-2-nitro-benzoic acid