Methyl 5-(4-fluorophenyl)isoxazole-3-carboxylate

Base Information

• Chemical Name: Methyl 5-(4-fluorophenyl)isoxazole-3-carboxylate
• CAS No.: 517870-16-5
• Molecular Formula: C₁₁H₈FNO₃
• Molecular Weight: 221.188
• DSSTox Substance ID: DTXSID601182891
• Mol file: 517870-16-5.mol

Synonyms:methyl 5-(4-fluorophenyl)isoxazole-3-carboxylate;517870-16-5;methyl 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate;MFCD03778969;3-Isoxazolecarboxylic acid, 5-(4-fluorophenyl)-, methyl ester;F2161-0009;SCHEMBL19814196;5-(4-Fluoro-phenyl)-isoxazole-3-carboxylic acid methyl ester;DTXSID601182891;STK775640;AKOS001689628;CCG-309972;SY267633;CS-0302041;EN300-198752;methyl5-(4-fluorophenyl)isoxazole-3-carboxylate;Methyl 5-(4-fluorophenyl)isoxazole-3-carboxylate, AldrichCPR

Chemical Property of Methyl 5-(4-fluorophenyl)isoxazole-3-carboxylate

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 221.04882128
• Heavy Atom Count: 16
• Complexity: 254

Purity/Quality:

99% ^*data from raw suppliers

methyl5-(4-fluorophenyl)isoxazole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=NOC(=C1)C2=CC=C(C=C2)F

Technology Process of Methyl 5-(4-fluorophenyl)isoxazole-3-carboxylate

There total 1 articles about Methyl 5-(4-fluorophenyl)isoxazole-3-carboxylate 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:

1-(4-fluorophenyl)ethanone (403-42-9) → methyl 5-(4-fluorophenyl)isoxazole-3-carboxylate (517870-16-5)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium methylate / tetrahydrofuran / 8 h / 20 °C

2: hydroxylamine hydrochloride / methanol / 3 h / Reflux

With hydroxylamine hydrochloride; sodium methylate; In tetrahydrofuran; methanol;

DOI:10.1016/j.bmcl.2012.10.099

Reference yield:

methyl 5-(4-fluorophenyl)isoxazole-3-carboxylate (517870-16-5) → [5-(4-fluoro-phenyl)-isoxazol-3-yl]-methanol (640291-97-0)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran;

DOI:10.3390/molecules21121722

Reference yield:

methyl 5-(4-fluorophenyl)isoxazole-3-carboxylate (517870-16-5) → 4-fluoro-5-(4-fluorophenyl)isoxazole-3-carboxylic acid methyl ester

Guidance literature:

With sulfolane; Selectfluor; at 150 ℃;

upstream raw materials:

1-(4-fluorophenyl)ethanone

Downstream raw materials:

5-(4-fluorophenyl)-1,2-oxazole-3-carboxylic acid

C₃₂H₂₇FN₂O₉

[5-(4-fluoro-phenyl)-isoxazol-3-yl]-methanol

C₁₀H₇ClFNO