3-(4-Bromophenyl)isoxazole

Base Information

• Chemical Name: 3-(4-Bromophenyl)isoxazole
• CAS No.: 13484-04-3
• Molecular Formula: C9H6 Br N O
• Molecular Weight: 224.057
• Hs Code.: 2934999090
• European Community (EC) Number: 624-522-9
• DSSTox Substance ID: DTXSID80505609
• Nikkaji Number: J2.766.443A
• Wikidata: Q82360842
• Mol file: 13484-04-3.mol

Synonyms:3-(4-bromophenyl)isoxazole;13484-04-3;3-(4-bromophenyl)-1,2-oxazole;3-(4-Bromophenyl)-isoxazole;ISOXAZOLE, 3-(4-BROMOPHENYL)-;SCHEMBL3874275;DTXSID80505609;BZZNOXIJKCPQNF-UHFFFAOYSA-N;3-(4-Bromophenyl)isoxazole, 97%;MFCD08446384;AKOS015949236;PB20257;BP-21191;DS-16117;CS-0051749;FT-0684850;A806845;W-205455;3-(p-Bromphenyl)isoxazol;Isoxazole,3-(4-bromophenyl)

Chemical Property of 3-(4-Bromophenyl)isoxazole

Chemical Property:

• Melting Point: 99-104 °C
• PSA: 26.03000
• LogP: 3.10410
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 222.96328
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

99%, ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(4-Bromophenyl)isoxazole

There total 20 articles about 3-(4-Bromophenyl)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: 86.0%

4-bromocinnamaldeyde (49678-04-8,3893-18-3) → 3-(4-bromophenyl)isoxazole (13484-04-3)

Guidance literature:

4-bromocinnamaldeyde; 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: 65.0%

(Z)-3-(4-bromophenyl)-3-chloroacrylaldehyde (14063-78-6) → 3-(4-bromophenyl)isoxazole (13484-04-3) + 3-(4-bromophenyl)-2H-azirine-2-carboxaldehyde

Guidance literature:

With sodium azide; In dimethyl sulfoxide; at 10 - 30 ℃; for 0.333333h;

DOI:10.1002/jhet.5570450203

Reference yield: 64.0%

3-(4-Bromo-phenyl)-5-nitro-4,5-dihydro-isoxazole (89047-04-1) → 3-(4-bromophenyl)isoxazole (13484-04-3)

Guidance literature:

In toluene; at 110 ℃; for 0.75h;

upstream raw materials:

[3-(4-bromo-phenyl)-isoxazol-5-yl]-boronic acid

5-acetoxy-3-(4-bromo-phenyl)-isoxazole

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

C₁₈H₂₄BrN₃O₃

Downstream raw materials:

(2R)-4-[4-(4-isoxazol-3-ylphenyl)-2-oxopyridin-1(2H)-yl]-2-methyl-2-(methylsulfonyl)-N-(tetrahydro-2H-pyran-2-yloxy)butanamide

(2R)-N-hydroxy-4-[4-(4-isoxazol-3-ylphenyl)-2-oxopyridin-1(2H)-yl]-2-methyl-2-(methylsulfonyl)butanamide

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoxazole

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