2-Bromo-1-(5-methylisoxazol-3-yl)ethanone

Base Information

• Chemical Name: 2-Bromo-1-(5-methylisoxazol-3-yl)ethanone
• CAS No.: 56400-88-5
• Molecular Formula: C₆H₆BrNO₂
• Molecular Weight: 204.023
• European Community (EC) Number: 878-063-6
• DSSTox Substance ID: DTXSID90498371
• Wikidata: Q82348375
• Mol file: 56400-88-5.mol

Synonyms:56400-88-5;2-bromo-1-(5-methylisoxazol-3-yl)ethanone;2-Bromo-1-(5-methyl-1,2-oxazol-3-yl)ethan-1-one;2-BROMO-1-(5-METHYL-1,2-OXAZOL-3-YL)ETHANONE;2-Bromo-1-(5-methyl-isoxazol-3-yl)-ethanone;2-bromo-1-(5-methyl-3-isoxazolyl)ethanone;2-BROMO-1-(5-METHYL-3-ISOXAZOLYL) ETHANONE;Potassiumdicyanoaurate(I);SCHEMBL3579787;3-bromoacetyl-5-methylisoxazole;DTXSID90498371;GSMCZRMXOTVCGF-UHFFFAOYSA-N;AKOS015901028;FT-0734725;EN300-1707727;A831033;2-bromanyl-1-(5-methyl-1,2-oxazol-3-yl)ethanone

Chemical Property of 2-Bromo-1-(5-methylisoxazol-3-yl)ethanone

Chemical Property:

• Vapor Pressure: 0.003mmHg at 25°C
• Melting Point: 65 °C(Solv: ligroine (8032-32-4))
• Refractive Index: 1.533
• Boiling Point: 285.089 °C at 760 mmHg
• PKA: -5.89±0.50(Predicted)
• Flash Point: 126.218 °C
• PSA: 43.10000
• Density: 1.614 g/cm³
• LogP: 1.56060
• Storage Temp.: 2-8°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 202.95819
• Heavy Atom Count: 10
• Complexity: 140

Purity/Quality:

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

2-Bromo-1-(5-methylisoxazol-3-yl)ethanone 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NO1)C(=O)CBr

Technology Process of 2-Bromo-1-(5-methylisoxazol-3-yl)ethanone

There total 2 articles about 2-Bromo-1-(5-methylisoxazol-3-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: 76.0%

3-acetyl-5-methylisoxazole (24068-54-0) → 5-Methyl-3-bromacetyl-isoxazol (56400-88-5)

Guidance literature:

With bromine; acetic acid; In chloroform; at 48 - 50 ℃;

DOI:10.1021/jm00106a020

Reference yield:

→ 5-Methyl-3-bromacetyl-isoxazol (56400-88-5) + (S)-N-[2-(Benzo[b]thiophen-5-ylmethanesulfonyl)-1-(5-methyl-isoxazol-3-yl)-ethyl]-N-hydroxyformamide (376387-31-4)

Guidance literature:

upstream raw materials:

3-acetyl-5-methylisoxazole