5-Phenylisoxazol-3-ol

Base Information

• Chemical Name: 5-Phenylisoxazol-3-ol
• CAS No.: 939-05-9
• Molecular Formula: C9H7 N O2
• Molecular Weight: 161.16
• Hs Code.: 2934999090
• European Community (EC) Number: 834-095-2
• DSSTox Substance ID: DTXSID70239860
• Nikkaji Number: J37.307I
• Wikidata: Q27117956
• Metabolomics Workbench ID: 55976
• ChEMBL ID: CHEMBL4099218
• Mol file: 939-05-9.mol

Synonyms:939-05-9;5-phenylisoxazol-3-ol;5-phenylisoxazol-3(2H)-one;5-phenyl-1,2-oxazol-3-ol;3(2H)-Isoxazolone, 5-phenyl-;5-Phenyl-3(2H)-isoxazolone;3-hydroxy-5-phenylisoxazole;5-phenyl-1,2-oxazol-3-one;3-isoxazolol, 5-phenyl-;3-hydroxy-5-phenyl-isoxazole;3(2H)-Isoxazolone,5-phenyl-;5-phenyl-3-isooxazolone;5-phenyl-isoxazol-3-ol;5-Phenyl-3-hydroxyisoxazole;SCHEMBL5157687;SCHEMBL8374094;CHEMBL4099218;CHEBI:38713;DTXSID70239860;5-phenyl-1,2-oxazol-3(2H)-one;3-Hydroxy-5-phenylisoxazole (I+/--form);5-phenyl-2,3-dihydro-1,2-oxazol-3-one;CS-0236759;FT-0711026;EN300-1726031;A916471;Q27117956;Z1255465500

Chemical Property of 5-Phenylisoxazol-3-ol

Chemical Property:

• Vapor Pressure: 4.39E-06mmHg at 25°C
• Melting Point: 163-164 °C
• Boiling Point: 372.7°Cat760mmHg
• PKA: 12.07±0.40(Predicted)
• Flash Point: 179.2°C
• PSA: 46.26000
• Density: 1.261g/cm³
• LogP: 2.04720
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 161.047678466
• Heavy Atom Count: 12
• Complexity: 217

Purity/Quality:

97% ^*data from raw suppliers

5-Phenylisoxazol-3(2H)-one 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)NO2

Technology Process of 5-Phenylisoxazol-3-ol

There total 14 articles about 5-Phenylisoxazol-3-ol 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: 99.0%

N-(tert-butoxycarbonyl)-N-(tert-butoxycarbonyloxy)benzoylacetamide (260782-36-3) → 3-hydroxy-5-phenylisoxazole (939-05-9)

Guidance literature:

With hydrogenchloride; In methanol; at 50 ℃; for 1h;

DOI:10.1021/jo991409d

Reference yield: 80.0%

ethyl 3-oxo-3-phenylpropionate (94-02-0) → 3-hydroxy-5-phenylisoxazole (939-05-9)

Guidance literature:

With sodium hydroxide; hydroxylamine; In methanol; water; at -30 ℃; for 2h;

Reference yield: 60.0%

methyl 3-(2H-imidazol-1-yl)-3-phenylacrylate (85127-45-3) → 3-hydroxy-5-phenylisoxazole (939-05-9)

Guidance literature:

With hydroxylamine hydrochloride; sodium methylate; In methanol; for 3h; Heating;

DOI:10.1002/jhet.5570190657

upstream raw materials:

methyl 3-oxo-3-phenylpropionate

ethyl 3-phenyl-3-(p-tolylamino)acrylate

ethyl β-anilinocinnamate

ethyl 3-oxo-3-phenylpropionate

Downstream raw materials:

2-acetyl-5-phenyl-isoxazol-3-one

3-benzoyloxy-5-phenyl-isoxazole

3-methanesulfonyloxy-5-phenyl-isoxazole

3-hydroxy-3-phenylpropionamide