Isoxazol-4-ol

Base Information

• Chemical Name: Isoxazol-4-ol
• CAS No.: 80348-66-9
• Molecular Formula: C3H3NO2
• Molecular Weight: 85.0623
• European Community (EC) Number: 856-410-2
• DSSTox Substance ID: DTXSID30902402
• Nikkaji Number: J302.255B
• Wikidata: Q104249719
• Mol file: 80348-66-9.mol

Synonyms:isoxazol-4-ol;4-hydroxyisoxazole;80348-66-9;1,2-oxazol-4-ol;MFCD18909313;4-Isoxazolol;NoName_1644;DTXSID30902402;ABFBKQBATYREHU-UHFFFAOYSA-N;AKOS026730116;AT21052;SY147548;CS-0224031;EN300-117533;A916919

Chemical Property of Isoxazol-4-ol

Chemical Property:

• Boiling Point: 221.5 °C at 760 mmHg
• Flash Point: 87.7 °C
• PSA: 46.26000
• Density: 1.331 g/cm³
• LogP: 0.38020
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 85.016378338
• Heavy Atom Count: 6
• Complexity: 48.1

Purity/Quality:

99% ^*data from raw suppliers

Isoxazol-4-ol 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=NO1)O

Technology Process of Isoxazol-4-ol

There total 3 articles about Isoxazol-4-ol 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: 71.0%

4-isoxazoleboronic acid pinacol ester (928664-98-6) → 4-hydroxyisoxazole (80348-66-9)

Guidance literature:

With dihydrogen peroxide; sodium hydroxide; In tetrahydrofuran; at 0 - 20 ℃; for 0.5h;

DOI:10.1002/anie.201608039

Reference yield: 70.0%

2-(isoxazol-4-yl)propan-2-ol (80370-41-8) → 4-hydroxyisoxazole (80348-66-9)

Guidance literature:

With sulfuric acid; dihydrogen peroxide; In dichloromethane; Heating; 1.) ice-cooled solution, 2.) reflux of dichloromethane;

DOI:10.1016/S0040-4039(01)81929-8

Reference yield:

→ 4-hydroxyisoxazole (80348-66-9)

Guidance literature:

upstream raw materials:

2-(isoxazol-4-yl)propan-2-ol

4-isoxazoleboronic acid pinacol ester

Downstream raw materials:

4-methoxyisoxazole

Refernces

• 1、 -. "Pyrrolidine modulators of ccr5 chemokine receptor activity". . . Retrieved 2008/06/13.
• 2、 -. "Plant growth regulators comprising 4-hydroxyisoxazole and related compounds". . . Retrieved 2008/06/13.