3-(4-Chlorophenyl)isoxazole

Base Information

• Chemical Name: 3-(4-Chlorophenyl)isoxazole
• CAS No.: 31301-39-0
• Molecular Formula: C9H6ClNO
• Molecular Weight: 179.606
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70449189
• Nikkaji Number: J2.341.485F
• Wikidata: Q82268578
• Mol file: 31301-39-0.mol

Synonyms:3-(4-Chlorophenyl)isoxazole;31301-39-0;3-(4-chlorophenyl)-1,2-oxazole;p-chlorophenylisoxazole;SCHEMBL8576627;DTXSID70449189;MFCD08446383;AKOS006281441;3-(4-Chlorophenyl)isoxazole, AldrichCPR;BS-28062;CS-0206261;FT-0691906;A875962

Chemical Property of 3-(4-Chlorophenyl)isoxazole

Chemical Property:

• PSA: 26.03000
• LogP: 2.99500
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 179.0137915
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

97% ^*data from raw suppliers

3-(4-Chlorophenyl)isoxazole AldrichCPR ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NOC=C2)Cl

Technology Process of 3-(4-Chlorophenyl)isoxazole

There total 20 articles about 3-(4-Chlorophenyl)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: 85.0%

4-chlorocinnamaldehyde (1075-77-0) → 3-(4-chlorophenyl)-isoxazole (31301-39-0)

Guidance literature:

4-chlorocinnamaldehyde; With p-toluenesulfonylhydroxylamine; potassium carbonate; In methanol; water; at 20 ℃; for 10h;

With potassium carbonate; In methanol; water; at 60 ℃; for 4h; regioselective reaction;

DOI:10.1021/ol901626n

Reference yield: 80.0%

3-(4-chlorophenyl)-5-(phenylthio)-2-isoxazoline (1258507-15-1) → 3-(4-chlorophenyl)-isoxazole (31301-39-0)

Guidance literature:

With sodium methylate; In methanol; at 20 ℃; for 3h;

DOI:10.1055/s-0030-1258186

Reference yield: 73.0%

3-(4-chlorophenyl)-5-hydroxy-4,5-dihydroisoxazole (170648-35-8) → 3-(4-chlorophenyl)-isoxazole (31301-39-0)

Guidance literature:

With sodium methylate; In methanol; Reflux;

DOI:10.1016/j.tet.2008.09.063

upstream raw materials:

vinyl acetate

4-chlorobenzohydroximoyl chloride

3-(4-Chloro-phenyl)-5-nitro-4,5-dihydro-isoxazole

(Z)-3-azido-3-(4-chlorophenyl)prop-2-en-1-ol

Downstream raw materials:

3-(N,N-diisopropylamino)benzonitrile

4-Cyanochlorobenzene

S-phenyl thioacetate

(Z)-S-phenyl 3-amino-3-(4-chlorophenyl)prop-2-enethioate

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