5-(4-Fluorophenyl)isoxazole

Base Information

• Chemical Name: 5-(4-Fluorophenyl)isoxazole
• CAS No.: 138716-37-7
• Molecular Formula: C9H6FNO
• Molecular Weight: 163.151
• Hs Code.: 2934999090
• European Community (EC) Number: 642-611-0
• DSSTox Substance ID: DTXSID20379184
• Nikkaji Number: J2.606.451A
• Wikidata: Q82168881
• Mol file: 138716-37-7.mol

Synonyms:5-(4-Fluorophenyl)isoxazole;138716-37-7;5-(4-fluorophenyl)-1,2-oxazole;SCHEMBL9679859;DTXSID20379184;MFCD02183544;AKOS005257874;FS-2076;5-(4-Fluorophenyl)isoxazole, AldrichCPR;CS-0206141;D95859

Chemical Property of 5-(4-Fluorophenyl)isoxazole

Chemical Property:

• Vapor Pressure: 0.00838mmHg at 25°C
• Melting Point: 53-56 °C
• Refractive Index: 1.523
• Boiling Point: 275.8 °C at 760 mmHg
• PKA: -3.09±0.10(Predicted)
• Flash Point: 120.6 °C
• PSA: 26.03000
• Density: 1.209 g/cm³
• LogP: 2.48070
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 163.043341977
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

98%min ^*data from raw suppliers

5-(4-Fluorophenyl)isoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CC=NO2)F

Technology Process of 5-(4-Fluorophenyl)isoxazole

There total 8 articles about 5-(4-Fluorophenyl)isoxazole 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: 97.0%

(E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one (138716-20-8) → 5-(4-fluorophenyl)isoxazole (138716-37-7)

Guidance literature:

With hydroxylamine hydrochloride; In methanol; at 65 ℃; for 2.5h;

DOI:10.1016/j.bmc.2007.10.079

Reference yield: 86.0%

C16H14FN → 5-(4-fluorophenyl)isoxazole (138716-37-7)

Guidance literature:

With N-hydroxyphthalimide; [bis(acetoxy)iodo]benzene; In ethyl acetate; at 20 ℃; for 12h;

DOI:10.1016/j.tetlet.2018.04.062

Reference yield: 81.0%

1-(4-fluorophenyl)prop-2-yn-1-one (54012-23-6) → 5-(4-fluorophenyl)isoxazole (138716-37-7)

Guidance literature:

1-(4-fluorophenyl)prop-2-yn-1-one; With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; trimethylsilylazide; In methanol; at 25 ℃; for 12h;

With triphenylphosphine; In methanol; for 1h;

DOI:10.1039/c6ra11099a

upstream raw materials:

3-(4-fluorophenyl)-3-oxopropanal

1-(4-fluorophenyl)ethanone

(E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one

1-(4-fluorophenyl)prop-2-yn-1-one

Downstream raw materials:

5-(4-fluorophenyl)-1H-pyrazol-3-amine