3-(4-Fluorophenyl)-5-methylisoxazole

Base Information

• Chemical Name: 3-(4-Fluorophenyl)-5-methylisoxazole
• CAS No.: 491875-99-1
• Molecular Formula: C10H8FNO
• Molecular Weight: 177.17500
• DSSTox Substance ID: DTXSID90479463
• Nikkaji Number: J2.132.286E
• Wikidata: Q82313525

Synonyms:3-(4-FLUOROPHENYL)-5-METHYLISOXAZOLE;491875-99-1;3-(4-fluorophenyl)-5-methyl-1,2-oxazole;SCHEMBL562246;LHFLXLRCDZEKPV-UHFFFAOYSA-;DTXSID90479463;3-(4-fluorophenyl)-5-methyl-isoxazole;BB 0262973;EN300-1273304;A827668;Z3019508092;InChI=1/C10H8FNO/c1-7-6-10(12-13-7)8-2-4-9(11)5-3-8/h2-6H,1H3

Chemical Property of 3-(4-Fluorophenyl)-5-methylisoxazole

Chemical Property:

• Melting Point: 48-50 °C
• Boiling Point: 279.8±25.0 °C(Predicted)
• PSA: 26.03000
• Density: 1.171±0.06 g/cm3(Predicted)
• LogP: 2.78910
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 177.058992041
• Heavy Atom Count: 13
• Complexity: 168

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(4-Fluorophenyl)-5-methylisoxazole

There total 14 articles about 3-(4-Fluorophenyl)-5-methylisoxazole 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%

3-(4-fluoro-phenyl)-5-methyl-isoxazole-4-carboxylic acid (1736-21-6) → 3-(4-fluoro-phenyl)-5-methylisoxazole (491875-99-1)

Guidance literature:

With C₄₆H₄₈N₆O₅Pd; potassium acetate; In N,N-dimethyl acetamide; at 160 ℃; for 24h; Inert atmosphere;

DOI:10.1021/jo3015837

Reference yield: 67.0%

3-(4-fluorophenyl)-5-hydroxy-5-methyl-4,5-dihydro-2-isoxazole → 3-(4-fluoro-phenyl)-5-methylisoxazole (491875-99-1)

Guidance literature:

With sulfuric acid; at 80 ℃; for 2h;

DOI:10.1002/1615-4169(200212)344:10<1146::AID-ADSC1146>3.0.CO;2-1

Reference yield: 64.0%

1-(4-fluorophenyl)but-3-en-1-one oxime (904672-47-5) → 3-(4-fluoro-phenyl)-5-methylisoxazole (491875-99-1)

Guidance literature:

With palladium diacetate; silver carbonate; In chlorobenzene; at 70 ℃; for 5h;

DOI:10.1021/ol502246t

upstream raw materials:

3-(4-fluorophenyl)-5-iodomethylisoxazoline

p-fluorobenzonitrile oxide

propargyl bromide

(Z)-N-hydroxy-4-fluoro-benzenecarboximidoyl chloride

Downstream raw materials:

4-bromo-3-(4-fluorophenyl)-5-methyl-isoxazole

C₁₀H₉BFNO₃

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