6-Bromo-1,2-benzisoxazole

Base Information

• Chemical Name: 6-Bromo-1,2-benzisoxazole
• CAS No.: 1060802-88-1
• Molecular Formula: C₇H₄BrNO
• Molecular Weight: 198.019
• Hs Code.: 2934999090
• European Community (EC) Number: 966-321-1
• DSSTox Substance ID: DTXSID30591234
• Wikidata: Q72451578
• Mol file: 1060802-88-1.mol

Synonyms:6-BROMO-1,2-BENZISOXAZOLE;1060802-88-1;6-bromobenzo[d]isoxazole;6-bromo-1,2-benzoxazole;MFCD06659634;6-Bromobenzisoxazole;SCHEMBL16595870;AMY2097;DTXSID30591234;6-Bromo-1 pound not2-benzisoxazole;AKOS006292084;AB25994;CS-W005194;FS-3140;DA-36544;SY047657;EN300-206815;3-chloro-6-ethyl-1-benzothiophene-2-carbonylchloride

Chemical Property of 6-Bromo-1,2-benzisoxazole

Chemical Property:

• Boiling Point: 276.1±13.0 °C(Predicted)
• PKA: -3.34±0.30(Predicted)
• PSA: 26.03000
• Density: 1.710±0.06 g/cm3(Predicted)
• LogP: 2.59030
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 196.94763
• Heavy Atom Count: 10
• Complexity: 131

Purity/Quality:

98%min ^*data from raw suppliers

6-Bromo-1,2-benzisoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Br)ON=C2
• Uses: 6-Bromo-1,2-benzisoxazole is a useful research reagent for organic synthesis and other chemical processes.

Technology Process of 6-Bromo-1,2-benzisoxazole

There total 3 articles about 6-Bromo-1,2-benzisoxazole 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:

4-bromo-2-fluorobenzaldehyde oxime (202865-64-3) → 6-bromo-benzo[d]isoxazole (1060802-88-1)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 120 ℃;

Reference yield:

C7H6BrNO2 → 6-bromo-benzo[d]isoxazole (1060802-88-1)

Guidance literature:

With triphenylphosphine; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In dichloromethane; at 20 ℃; for 0.0166667h;

DOI:10.1039/c9ob01366k

Reference yield:

4-bromo-2-fluorobenzaldehyde (57848-46-1) → 6-bromo-benzo[d]isoxazole (1060802-88-1)

Guidance literature:

Multi-step reaction with 2 steps

1: hydroxylamine hydrochloride; sodium acetate / ethanol / 5 h / 25 °C

2: potassium carbonate / dimethyl sulfoxide / 120 °C

With hydroxylamine hydrochloride; sodium acetate; potassium carbonate; In ethanol; dimethyl sulfoxide;

upstream raw materials:

4-bromo-2-fluorobenzaldehyde

4-bromo-2-fluorobenzaldehyde oxime

Refernces

• 1、 -. "GLUCOSYLCERAMIDE SYNTHASE INHIBITORS FOR THE TREATMENT OF DISEASES". . . Retrieved 2015/04/15.