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

Base Information

• Chemical Name: 2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-
• CAS No.: 54903-63-8
• Molecular Formula: C15H11NO3
• Molecular Weight: 253.257
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30203426
• Nikkaji Number: J466.241E
• Wikidata: Q83076804
• ChEMBL ID: CHEMBL278939

Synonyms:2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-;54903-63-8;JPB 3;BRN 0995751;6-Benzoyl-3-methyl-2(3H)-benzoxazolone;6-benzoyl-3-methylbenzo[d]oxazol-2(3H)-one;Oprea1_617233;MLS000038019;CHEMBL278939;SCHEMBL8700563;6-benzoyl-3-methylbenzoxazolinone;DTXSID30203426;HMS2287O15;AKOS011558358;NCGC00020844-01;NCGC00020844-02;SMR000038610;EU-0085403;SR-01000002708;SR-01000002708-2

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

Chemical Property:

• Vapor Pressure: 2.67E-07mmHg at 25°C
• Melting Point: 147-149 °C(Solv: ethanol (64-17-5))
• Boiling Point: 421.1°Cat760mmHg
• PKA: -3.43±0.20(Predicted)
• Flash Point: 208.5°C
• PSA: 52.21000
• Density: 1.297g/cm³
• LogP: 2.36250
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 253.07389321
• Heavy Atom Count: 19
• Complexity: 376

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)OC1=O

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

There total 8 articles about 2(3H)-Benzoxazolone, 6-benzoyl-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: 86.0%

3-methylbenzo[d]oxazol-2(3H)-one (21892-80-8) + benzoyl chloride (98-88-4) → 3-methyl-6-benzoyl-2(3H)-benzoxazolone (54903-63-8)

Guidance literature:

With iron(III) chloride; N,N-dimethyl-formamide; at 90 - 170 ℃; for 3h;

DOI:10.4314/bcse.v33i3.18

Reference yield: 76.0%

6-benzoyl-2(3H)-benzoxazolone (54903-12-7) + methylene chloride (74-87-3) → 3-methyl-6-benzoyl-2(3H)-benzoxazolone (54903-63-8)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 125 ℃; for 2h;

DOI:10.1021/jm970682+

Reference yield: 76.0%

3-methylbenzo[d]oxazol-2(3H)-one (21892-80-8) + benzoic acid anhydride (93-97-0) → 3-methyl-6-benzoyl-2(3H)-benzoxazolone (54903-63-8)

Guidance literature:

With aluminium trichloride; In N,N-dimethyl-formamide; at 75 ℃; for 2h;

upstream raw materials:

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

benzoyl chloride

benzoic acid anhydride

benzoic acid

Downstream raw materials:

7-Benzoyl-2,2,4-trimethyl-4H-benzo[1,4]oxazin-3-one

7-Benzoyl-4-methyl-4H-benzo[1,4]oxazin-3-one

7-Benzoyl-2,4-dimethyl-4H-benzo[1,4]oxazin-3-one

C₁₅H₁₃NO₃

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