5-(4-Bromophenyl)isoxazole

Base Information

• Chemical Name: 5-(4-Bromophenyl)isoxazole
• CAS No.: 7064-31-5
• Molecular Formula: C31H34N6O3S2
• Molecular Weight: 224.057
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30370829
• Wikidata: Q82157983
• Mol file: 7064-31-5.mol

Synonyms:5-(4-Bromophenyl)isoxazole;7064-31-5;5-(4-bromophenyl)-1,2-oxazole;SCHEMBL3867296;DTXSID30370829;AVMMSHZGFRWLRI-UHFFFAOYSA-N;MFCD02183532;AKOS009156647;5-(4-Bromophenyl)isoxazole, AldrichCPR;AS-58940;BP-21248;CS-0206552;FT-0619639;D96073;EN300-6479631;J-516216;Z1258991018

Chemical Property of 5-(4-Bromophenyl)isoxazole

Chemical Property:

• Vapor Pressure: 2.09E-14mmHg at 25°C
• Melting Point: 116oC
• Boiling Point: 333°Cat760mmHg
• PKA: -3.18±0.10(Predicted)
• Flash Point: 155.2°C
• PSA: 26.03000
• Density: 1.524g/cm³
• LogP: 3.10410
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 222.96328
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

97% ^*data from raw suppliers

5-(4-Bromophenyl)isoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-41-37/38-22
• Safety Statements: 26-36/37/39-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CC=NO2)Br
• Uses: 5-(4-Bromophenyl)isoxazole is used as an active pharmaceutical ingredients.

Technology Process of 5-(4-Bromophenyl)isoxazole

There total 12 articles about 5-(4-Bromophenyl)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: 87.0%

N-(3-(4-bromophenyl)prop-2-ynyl)-N-methylbenzenamine → 5-(4-Bromophenyl)isoxazole (7064-31-5)

Guidance literature:

With N-hydroxyphthalimide; [bis(acetoxy)iodo]benzene; In ethyl acetate; at 20 ℃; for 12h;

DOI:10.1016/j.tetlet.2018.04.062

Reference yield: 86.0%

1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one (73387-60-7) → 5-(4-Bromophenyl)isoxazole (7064-31-5)

Guidance literature:

With hydroxylamine hydrochloride; In ethanol; at 25 ℃; for 0.666667h; Sonication;

DOI:10.1002/jhet.2016

Reference yield: 80.0%

1-(4-bromophenyl)-2-propyn-1-one (54012-24-7) → 5-(4-Bromophenyl)isoxazole (7064-31-5)

Guidance literature:

1-(4-bromophenyl)-2-propyn-1-one; With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; trimethylsilylazide; In methanol; at 25 ℃; for 12h;

With triphenylphosphine; In methanol; for 1h;

DOI:10.1039/c6ra11099a

upstream raw materials:

1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one

p-bromobenzoylacetaldehyde

para-bromoacetophenone

1-[(E)-1-(4-Bromo-phenyl)-3-dimethylamino-prop-2-en-(E)-ylideneamino]-4,6-diphenyl-1H-pyridin-2-one

Downstream raw materials:

N-(3,4-Dimethyl-5-isoxazolyl)-N-[(2-methoxyethoxy)methyl]-4'-(5-isoxazolyl)[1,1'-biphenyl]-2-sulfonamide

4-[4-(Isoxazol-5-yl)phenyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide

potassium (4-(isoxazol-5-yl)phenyl)trifluoroborate