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

Base Information

• Chemical Name: Isoxazole, 3-(4-methoxyphenyl)-5-phenyl-
• CAS No.: 3672-52-4
• Molecular Formula: C16H13NO2
• Molecular Weight: 251.285
• Hs Code.: 2934999090
• NSC Number: 129406
• DSSTox Substance ID: DTXSID90299320
• Nikkaji Number: J103.502I
• Wikidata: Q82041638
• ChEMBL ID: CHEMBL2272001
• Mol file: 3672-52-4.mol

Synonyms:Isoxazole, 3-(4-methoxyphenyl)-5-phenyl-;3672-52-4;3-(4-Methoxyphenyl)-5-phenylisoxazole;Isoxazole, 3-(p-methoxyphenyl)-5-phenyl-;NSC129406;CHEMBL2272001;SCHEMBL17084385;WKUIJNBVNZBYOE-UHFFFAOYSA-;DTXSID90299320;WKUIJNBVNZBYOE-UHFFFAOYSA-N;NSC-129406;3-(4'-Methoxyphenyl)-5-phenylisoxazole;3-(4-methoxyphenyl)-5-phenyl-isoxazole;3-(4-Methoxyphenyl)-5-phenylisoxazole #;A6360;InChI=1/C16H13NO2/c1-18-14-9-7-12(8-10-14)15-11-16(19-17-15)13-5-3-2-4-6-13/h2-11H,1H3

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

Chemical Property:

• Vapor Pressure: 3.55E-07mmHg at 25°C
• Boiling Point: 429.3°Cat760mmHg
• Flash Point: 213.4°C
• PSA: 35.26000
• Density: 1.142g/cm³
• LogP: 4.01720
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 251.094628657
• Heavy Atom Count: 19
• Complexity: 270

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C2=NOC(=C2)C3=CC=CC=C3

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

There total 73 articles about Isoxazole, 3-(4-methoxyphenyl)-5-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: 98.0%

p-methoxyl benzaldoxime (3717-21-3,3717-22-4,140461-28-5,140461-29-6,3235-04-9) + phenylacetylene (536-74-3) → 3-(4-methoxyphenyl)-5-phenylisoxazole (3672-52-4)

Guidance literature:

p-methoxyl benzaldoxime; With N-chloro-succinimide; TPGS-750-M; In water; at 20 ℃; for 4h;

phenylacetylene; With triethylamine; In water; at 20 ℃; for 8h;

Reference yield: 92.0%

phenylacetylene (536-74-3) + N-hydroxy-4-methoxy-benzenecarboximidoyl chloride (38435-51-7) → 3-(4-methoxyphenyl)-5-phenylisoxazole (3672-52-4)

Guidance literature:

With sodium hydrogencarbonate; In water; isopropyl alcohol; at 20 ℃; for 3h; regioselective reaction;

DOI:10.1007/s13738-013-0307-4

Reference yield: 90.0%

(Z)-1-(4-methoxyphenyl)-3-phenylprop-2-yn-1-one O-methyl oxime (650600-09-2) → 3-(4-methoxyphenyl)-5-phenylisoxazole (3672-52-4)

Guidance literature:

With palladium(II) trifluoroacetate; acetic acid; copper dichloride; In dimethyl sulfoxide; at 150 ℃; for 2h; Sealed tube;

DOI:10.1016/j.tet.2018.09.043

upstream raw materials:

diazomethane

diethyl ether

1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione

methanol

Downstream raw materials:

3-(4-Methoxy-phenyl)-2-methyl-5-phenyl-isoxazol-2-ium; iodide

1-(2,2-diphenyl-ethenesulfonyl)-4-methyl-benzene