5-(Bromomethyl)-3-(4-fluorophenyl)isoxazole

Base Information

• Chemical Name: 5-(Bromomethyl)-3-(4-fluorophenyl)isoxazole
• CAS No.: 5262-25-9
• Molecular Formula: C10H7 Br F N O
• Molecular Weight: 256.074
• Hs Code.: 2934999090
• European Community (EC) Number: 861-597-9
• DSSTox Substance ID: DTXSID80605673
• Wikidata: Q72447115
• Mol file: 5262-25-9.mol

Synonyms:5-(bromomethyl)-3-(4-fluorophenyl)isoxazole;5262-25-9;5-(bromomethyl)-3-(4-fluorophenyl)-1,2-oxazole;Isoxazole, 5-(bromomethyl)-3-(4-fluorophenyl)-;5-Bromomethyl-3-(4-fluorophenyl)isoxazole;5-bromomethyl-3-(4-fluoro-phenyl)-isoxazole;SCHEMBL102268;DTXSID80605673;MFCD06738490;AKOS009292435;AB27224;AS-35569;CS-0453275;EN300-38958;A829176;Z381782380;5-(Bromomethyl)-3-(4-fluorophenyl)isoxazole, AldrichCPR

Chemical Property of 5-(Bromomethyl)-3-(4-fluorophenyl)isoxazole

Chemical Property:

• Vapor Pressure: 4.81E-15mmHg at 25°C
• Boiling Point: 614.7°Cat760mmHg
• Flash Point: 325.6°C
• PSA: 26.03000
• Density: 1.368g/cm³
• LogP: 3.37560
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 254.96950
• Heavy Atom Count: 14
• Complexity: 185

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-(Bromomethyl)-3-(4-fluorophenyl)isoxazole Aldrich ^*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)CBr)F

Technology Process of 5-(Bromomethyl)-3-(4-fluorophenyl)isoxazole

There total 5 articles about 5-(Bromomethyl)-3-(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: 75.0%

4-fluoro-N-hydroxybenzimidoyl chloride (42202-95-9) + propargyl bromide (106-96-7) → 5-(bromomethyl)-3-(4-fluorophenyl)isoxazole (5262-25-9)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 0 ℃; for 24h;

DOI:10.1016/j.tet.2021.132153

Reference yield:

3-(4-fluorophenyl)-5-hydroxymethylisoxazole (206055-89-2) → 5-(bromomethyl)-3-(4-fluorophenyl)isoxazole (5262-25-9)

Guidance literature:

With phosphorus tribromide; In dichloromethane; Cooling with ice;

Reference yield:

4-fluorobenzaldoxime (459-23-4,7304-35-0) → 5-(bromomethyl)-3-(4-fluorophenyl)isoxazole (5262-25-9)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride; N-chloro-succinimide / water; ethyl acetate / 20 °C / Large scale reaction

2: water; ethyl acetate; toluene / 1.5 h / 20 °C / Large scale reaction

With hydrogenchloride; N-chloro-succinimide; In water; ethyl acetate; toluene;

DOI:10.1021/op100013m

upstream raw materials:

p-fluorobenzonitrile oxide

propargyl bromide

4-fluoro-N-hydroxybenzimidoyl chloride

4-fluorobenzaldoxime

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