1-(Isoxazol-5-yl)ethanone

Base Information

• Chemical Name: 1-(Isoxazol-5-yl)ethanone
• CAS No.: 88511-38-0
• Molecular Formula: C₅H₅NO₂
• Molecular Weight: 111.1
• European Community (EC) Number: 887-400-6
• DSSTox Substance ID: DTXSID40604804
• Wikidata: Q72486692
• Mol file: 88511-38-0.mol

Synonyms:1-(Isoxazol-5-yl)ethanone;88511-38-0;1-(1,2-oxazol-5-yl)ethanone;Ketone, 5-isoxazolyl methyl (7CI);1-(1,2-oxazol-5-yl)ethan-1-one;Ethanone,1-(5-isoxazolyl)-;Ethanone, 1-(5-isoxazolyl)-;1-(isoxazol-5-yl)ethan-1-one;SCHEMBL249256;DTXSID40604804;BCP24368;MFCD16619203;AKOS016003725;DS-17019;DB-003697;CS-0005550;EN300-313263;I11392;A862155

Chemical Property of 1-(Isoxazol-5-yl)ethanone

Chemical Property:

• Melting Point: 52.5-53 °C(Solv: ligroine (8032-32-4))
• Boiling Point: 205.5 °C at 760 mmHg
• PKA: -3.93±0.50(Predicted)
• Flash Point: 78.1 °C
• PSA: 43.10000
• Density: 1.145g/cm³
• LogP: 0.87720
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 111.032028402
• Heavy Atom Count: 8
• Complexity: 103

Purity/Quality:

97% ^*data from raw suppliers

1-(Isoxazol-5-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC=NO1

Technology Process of 1-(Isoxazol-5-yl)ethanone

There total 3 articles about 1-(Isoxazol-5-yl)ethanone 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:

→ 1-(isoxazole-5-yl)ethanone (88511-38-0)

Guidance literature:

With hydrogenchloride; hydroxylamine; folgendes Erhitzen in wss. HCl;

Reference yield:

2-(5-isoxazolyl)-2-propanol (855747-53-4) → 1-(isoxazole-5-yl)ethanone (88511-38-0)

Guidance literature:

With phosphorus pentoxide; Behandeln des erhaltenen 5-Isopropenyl-isoxazols C₆H₇NO mit KMnO₄ und wss. H₂SO₄;

Reference yield:

→ 1-(isoxazole-5-yl)ethanone (88511-38-0)

Guidance literature:

5-<α-Methyl-styryl>-isoxazol, KMnO4/Aceton;

DOI:10.1039/jr9620004234

upstream raw materials:

2-(5-isoxazolyl)-2-propanol

Downstream raw materials:

isoxazole-5-carboxylic acid