2(3H)-Benzoxazolone, 6-acetyl-3-methyl-

Base Information

• Chemical Name: 2(3H)-Benzoxazolone, 6-acetyl-3-methyl-
• CAS No.: 54903-61-6
• Molecular Formula: C10H9NO3
• Molecular Weight: 191.1834
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10203424
• Nikkaji Number: J67.931C
• Wikidata: Q83076801
• Mol file: 54903-61-6.mol

Synonyms:54903-61-6;2(3H)-Benzoxazolone, 6-acetyl-3-methyl-;BRN 1075813;6-Acetyl-3-methyl-2(3H)-benzoxazolone;Acetyl-6 methyl-3 benzoxazolinone [French];Acetyl-6 methyl-3 benzoxazolinone;SCHEMBL5171751;NIOSH/DM4915000;NIOSH/DM5276120;6-acetyl-3-methylbenzoxazolinone;DTXSID10203424;6-Acetyl-3-methyl-2-benzoxazolinone;AKOS011558352;6-Acetyl-3-methylbenzoxazol-2(3H)-one;6-acetyl-3-methyl-3H-benzoxazole-2-one;LS-42254;LS-42309;LS-42328;DM49150000;DM52761200;2-BENZOXAZOLINONE, 6-ACETYL-3-METHYL-;3-Methyl-6-(1-oxoethyl)-2(3H)-benzoxazolone;2(3H)-Benzoxazolone, 3-methyl-6-(1-oxoethyl)-;6-acetyl-3-methyl-1,3-benzoxazole-2-(3H)-one

Chemical Property of 2(3H)-Benzoxazolone, 6-acetyl-3-methyl-

Chemical Property:

• Vapor Pressure: 0.000145mmHg at 25°C
• Boiling Point: 332.5°Cat760mmHg
• Flash Point: 154.9°C
• PSA: 52.21000
• Density: 1.286g/cm³
• LogP: 1.33410
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 191.058243149
• Heavy Atom Count: 14
• Complexity: 277

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC2=C(C=C1)N(C(=O)O2)C

Technology Process of 2(3H)-Benzoxazolone, 6-acetyl-3-methyl-

There total 6 articles about 2(3H)-Benzoxazolone, 6-acetyl-3-methyl- 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: 98.0%

6-acetyl-3H-benzooxazol-2-one (54903-09-2) + methyl iodide (74-88-4) → 6-acetyl-3-methylbenzoxazolinone (54903-61-6)

Guidance literature:

6-acetyl-3H-benzooxazol-2-one; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃; for 0.333333h;

methyl iodide; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 1.5h;

Reference yield: 89.0%

3-methylbenzo[d]oxazol-2(3H)-one (21892-80-8) + acetic acid (64-19-7,77671-22-8) → 6-acetyl-3-methylbenzoxazolinone (54903-61-6)

Guidance literature:

With polyphosphoric acid; at 90 ℃; for 0.366667h; Microwave irradiation;

DOI:10.1016/j.bmc.2010.07.009

Reference yield: 70.0%

3-methylbenzo[d]oxazol-2(3H)-one (21892-80-8) + acetyl chloride (75-36-5) → 6-acetyl-3-methylbenzoxazolinone (54903-61-6)

Guidance literature:

aluminium trichloride; In N,N-dimethyl-formamide; for 2.5h; Heating;

DOI:10.1007/PL00010199

upstream raw materials:

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

acetyl chloride

acetic anhydride

acetic acid

Downstream raw materials:

3-hydroxy-4-methylaminoacetophenone

6-cinnamoyl-3-methylbenzoxazolinone

3-Methyl-6-[(E)-(3-phenyl-acryloyl)]-3H-benzooxazol-2-one

7-acetyl-3-oxo-2,2,4-trimethyl-2,3-dihydro<1,4>benzoxazine