4-Benzoyl-3,5-dimethylisoxazole

Base Information

• Chemical Name: 4-Benzoyl-3,5-dimethylisoxazole
• CAS No.: 31301-47-0
• Molecular Formula: C12H11NO2
• Molecular Weight: 201.225
• DSSTox Substance ID: DTXSID801266958
• Nikkaji Number: J45.336F
• Wikidata: Q63395259
• Mol file: 31301-47-0.mol

Synonyms:4-Benzoyl-3,5-dimethylisoxazole;31301-47-0;SCHEMBL1323891;DTXSID801266958;(3,5-Dimethyl-4-isoxazolyl)phenylmethanone;Q63395259

Chemical Property of 4-Benzoyl-3,5-dimethylisoxazole

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 201.078978594
• Heavy Atom Count: 15
• Complexity: 236

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NO1)C)C(=O)C2=CC=CC=C2

Technology Process of 4-Benzoyl-3,5-dimethylisoxazole

There total 18 articles about 4-Benzoyl-3,5-dimethylisoxazole 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: 90.0%

4-iodo-3,5-dimethylisoxazole (10557-85-4) + carbon monoxide (201230-82-2) + phenylboronic acid (98-80-6) → (3,5-dimethylisoxazol-4-yl)(phenyl)methanone (31301-47-0)

Guidance literature:

With potassium fluoride; potassium phosphate; copper; Trimethylacetic acid; at 100 ℃; for 9h; under 760.051 Torr;

DOI:10.1039/c4ra08594a

Reference yield: 90.0%

4-iodo-3,5-dimethylisoxazole (10557-85-4) + carbon monoxide (201230-82-2) + potassium phenyltrifluoborate → (3,5-dimethylisoxazol-4-yl)(phenyl)methanone (31301-47-0)

Guidance literature:

With sodium carbonate; Trimethylacetic acid; at 100 ℃; for 36h; under 760.051 Torr;

DOI:10.1039/c5cc01968k

Reference yield: 90.0%

→ (3,5-dimethylisoxazol-4-yl)(phenyl)methanone (31301-47-0)

Guidance literature:

With potassium phosphate; nickel dichloride; Trimethylacetic acid; at 80 ℃; for 6h; under 760.051 Torr; Green chemistry;

upstream raw materials:

3,5-dimethylisoxazole-4-carbonyl chloride

benzene

4-(chloro-phenyl-methyl)-3,5-dimethyl-isoxazole

(3,5-dimethyl-isoxazol-4-yl)-phenyl-methanol

Downstream raw materials:

(3,5-dimethyl-isoxazol-4-yl)-phenyl-methanol

(3-methyl-5-styryl-isoxazol-4-yl)-phenyl-methanone

1-(3,5-Dimethyl-isoxazol-4-yl)-1-phenyl-ethane-1,2-diol

4-benzoyl-2,3,5-trimethylisoxazolium methosulfate