Isoxazole, 5-(4-methylphenyl)-3-phenyl-

Base Information

• Chemical Name: Isoxazole, 5-(4-methylphenyl)-3-phenyl-
• CAS No.: 16112-19-9
• Molecular Formula: C16H13 N O
• Molecular Weight: 235.285
• NSC Number: 167130
• DSSTox Substance ID: DTXSID30304740
• Nikkaji Number: J1.635.996C
• Wikidata: Q82050906
• ChEMBL ID: CHEMBL1522470
• Mol file: 16112-19-9.mol

Synonyms:Isoxazole, 5-(4-methylphenyl)-3-phenyl-;MLS001242722;SMR000841528;16112-19-9;5-(4-methylphenyl)-3-phenyl-1,2-oxazole;3-phenyl-5-(p-tolyl)isoxazole;Isoxazole, 3-phenyl-5-p-tolyl-;NSC167130;3-Phenyl-5-p-tolylisoxazole;cid_296680;CHEMBL1522470;SCHEMBL11646186;BDBM76753;DTXSID30304740;HMS2211G18;HMS3328D09;5-(4-methylphenyl)-3-phenylisoxazole;NSC-167130

Chemical Property of Isoxazole, 5-(4-methylphenyl)-3-phenyl-

Chemical Property:

• Vapor Pressure: 2.04E-06mmHg at 25°C
• Boiling Point: 405.5°C at 760 mmHg
• Flash Point: 154.7°C
• Density: 1.108g/cm³
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 235.099714038
• Heavy Atom Count: 18
• Complexity: 254

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=CC=C3

Technology Process of Isoxazole, 5-(4-methylphenyl)-3-phenyl-

There total 44 articles about Isoxazole, 5-(4-methylphenyl)-3-phenyl- 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%

1-phenyl-3-(p-tolyl)propyl-2-yn-1-one oxime (92855-32-8) → 5-(p-methylphenyl)-3-phenyl-2-isoxazole (16112-19-9)

Guidance literature:

With gold(III) chloride; In dichloromethane; at 30 ℃; for 0.166667h; Inert atmosphere;

DOI:10.1007/s12039-015-0993-9

Reference yield: 95.0%

C16H13NO → 5-(p-methylphenyl)-3-phenyl-2-isoxazole (16112-19-9)

Guidance literature:

With gold(III) chloride; In dichloromethane; at 30 ℃; for 0.166667h; Inert atmosphere;

DOI:10.1055/s-0029-1219342

Reference yield: 92.0%

1-(4-methylphenyl)-3-phenylprop-2-yn-1-one (20442-65-3) → 5-(p-methylphenyl)-3-phenyl-2-isoxazole (16112-19-9)

Guidance literature:

With trimethylsilylazide; In Trichloroethylene; at 20 ℃; for 12h;

DOI:10.1039/c6cc02047j

upstream raw materials:

benzonitrile oxide

α-chloro-p-methylstyrene

5-(4-methylphenyl)-3-phenyl-4,5-dihydroisoxazole

2,3-dibromo-1-phenyl-3-p-tolyl-propan-1-one

Downstream raw materials:

5-[4-(trans-2-biphenyl-4-yl-vinyl)-phenyl]-3-phenyl-isoxazole

3-phenyl-5-(4-trans-styryl-phenyl)-isoxazole

4-chloro-2-phenyl-5-{4-[4-(3-phenyl-isoxazol-5-yl)-styryl]-phenyl}-2H-[1,2,3]triazole

2,4-diphenyl-5-{4-[4-(3-phenyl-isoxazol-5-yl)-styryl]-phenyl}-2H-[1,2,3]triazole

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