2-Bromo-5-(isoxazol-5-yl)thiophene

Base Information

• Chemical Name: 2-Bromo-5-(isoxazol-5-yl)thiophene
• CAS No.: 138716-31-1
• Molecular Formula: C7H4BrNOS
• Molecular Weight: 230.08
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60373702
• Wikidata: Q82161994
• Mol file: 138716-31-1.mol

Synonyms:2-Bromo-5-(isoxazol-5-yl)thiophene;138716-31-1;5-(5-bromo-2-thienyl)isoxazole;5-(5-bromothiophen-2-yl)-1,2-oxazole;5-(5-Bromothiophen-2-yl)isoxazole;5-(5-Bromothien-2-yl)isoxazole;SCHEMBL3085210;DTXSID60373702;MFCD03618406;AKOS013152970;FS-1628;BP-10657;CS-0316495;FT-0643293;2-bromo-5-(isoxazol-5-yl)thiophene, AldrichCPR;A807421;W-205518;885052-29-9

Chemical Property of 2-Bromo-5-(isoxazol-5-yl)thiophene

Chemical Property:

• Vapor Pressure: 0.00101mmHg at 25°C
• Refractive Index: 1.61
• Boiling Point: 311.8°Cat760mmHg
• Flash Point: 142.4°C
• PSA: 54.27000
• Density: 1.686g/cm³
• LogP: 3.16560
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 228.91970
• Heavy Atom Count: 11
• Complexity: 146

Purity/Quality:

98%min ^*data from raw suppliers

2-Bromo-5-(isoxazol-5-yl)thiophene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 22-37/38-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(SC(=C1)Br)C2=CC=NO2

Technology Process of 2-Bromo-5-(isoxazol-5-yl)thiophene

There total 2 articles about 2-Bromo-5-(isoxazol-5-yl)thiophene 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: 72.0%

3-dimethylamino-1-(5-bromo-2-thienyl)-2-propen-1-one (138716-17-3,938176-46-6) → 5-(5-bromo-2-thienyl)isoxazole (138716-31-1)

Guidance literature:

With hydroxylamine hydrochloride; In methanol; at 65 - 70 ℃;

DOI:10.5012/jkcs.2011.55.2.243

Reference yield:

2-Acetyl-5-bromothiophene (5370-25-2) → 5-(5-bromo-2-thienyl)isoxazole (138716-31-1)

Guidance literature:

Multi-step reaction with 2 steps

1: methanol / 10 h / Reflux

2: hydroxylamine hydrochloride / methanol / 65 - 70 °C

With hydroxylamine hydrochloride; In methanol;

DOI:10.5012/jkcs.2011.55.2.243

upstream raw materials:

2-Acetyl-5-bromothiophene

3-dimethylamino-1-(5-bromo-2-thienyl)-2-propen-1-one

Refernces