4-acetylbenzo[d]oxazol-2(3H)-one

Base Information

• Chemical Name: 4-acetylbenzo[d]oxazol-2(3H)-one
• CAS No.: 70735-79-4
• Molecular Formula: C9H7NO3
• Molecular Weight: 177.159
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70433720
• Nikkaji Number: J652.870H
• Wikidata: Q72434829
• Metabolomics Workbench ID: 49111
• ChEMBL ID: CHEMBL1075970
• Mol file: 70735-79-4.mol

Synonyms:4-acetylbenzo[d]oxazol-2(3H)-one;70735-79-4;4-ACETYL-2-BENZOXAZOLINONE;4-acetyl-3H-1,3-benzoxazol-2-one;4-acetyl-2(3H)-Benzoxazolone;4-ACETYL-2-HYDROXYBENZOXAZOLE;4-acetylbenzoxazolin-2-one;2(3H)-Benzoxazolone, 4-acetyl-;4-acetyl-benzoxazolin-2-one;4-acetyl-3H-benzoxazol-2-one;SCHEMBL3546681;4-Acetylbenzoxazol-2(3H)-one;CHEMBL1075970;2(3H)-Benzoxazolone,4-acetyl-;DTXSID70433720;CHEBI:173818;FZAQRVWPQCXSPC-UHFFFAOYSA-N;4-Acetyl-2-hydroxybenzo[d]oxazole;CS-B0743;VCA73579;MFCD06252058;AKOS016003386;4-Acetyl-1,3-benzoxazol-2(3H)-one;AC-27175;DS-15885;FT-0760707;4-acetyl-2,3-dihydro-1,3-benzoxazol-2-one

Chemical Property of 4-acetylbenzo[d]oxazol-2(3H)-one

Chemical Property:

• Melting Point: 202-204oC
• PSA: 63.07000
• Density: 1.325
• LogP: 1.32370
• Storage Temp.: Sealed in dry,Store in freezer, under -20°C
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 177.042593085
• Heavy Atom Count: 13
• Complexity: 251

Purity/Quality:

97% ^*data from raw suppliers

4-Acetylbenzo[d]oxazol-2(3H)-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=C2C(=CC=C1)OC(=O)N2

Technology Process of 4-acetylbenzo[d]oxazol-2(3H)-one

There total 12 articles about 4-acetylbenzo[d]oxazol-2(3H)-one 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%

bis(trichloromethyl) carbonate (32315-10-9) + 2'-amino-3'-hydroxyacetophenone (4502-10-7) → 4-acetylbenzoxazdin-2(3H)-one (70735-79-4)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 0 ℃; for 1h;

DOI:10.1021/np970525d

Reference yield:

3-acetylbenzo[d]oxazol-2(3H)-one (24963-28-8) → 6-acetyl-3H-benzooxazol-2-one (54903-09-2) + 4-acetylbenzoxazdin-2(3H)-one (70735-79-4)

Guidance literature:

In acetonitrile; for 48h; Irradiation;

DOI:10.1246/bcsj.52.1135

Reference yield:

1-(5-hydroxy-6-nitrophenyl)ethanone (53967-72-9) → 4-acetylbenzoxazdin-2(3H)-one (70735-79-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 96 percent / H₂ / Pt-C

2: 95 percent / Et₃N / tetrahydrofuran / 1 h / 0 °C

With hydrogen; triethylamine; platinum on activated charcoal; In tetrahydrofuran;

DOI:10.1021/np970525d

upstream raw materials:

1,9-diacetyl-2-amino-3H-phenoxazin-3-one

(2-acetyl-6-hydroxy-phenyl)-carbamic acid ethyl ester

3-acetylbenzo[d]oxazol-2(3H)-one

bis(trichloromethyl) carbonate

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