5-Bromo-3-methylbenzo[d]isoxazole

Base Information

• Chemical Name: 5-Bromo-3-methylbenzo[d]isoxazole
• CAS No.: 66033-76-9
• Molecular Formula: C8H6BrNO
• Molecular Weight: 212.046
• Hs Code.: 2934999090
• European Community (EC) Number: 892-989-8
• DSSTox Substance ID: DTXSID20497019
• Nikkaji Number: J2.823.872J
• Mol file: 66033-76-9.mol

Synonyms:66033-76-9;5-bromo-3-methylbenzo[d]isoxazole;5-BROMO-3-METHYL-1,2-BENZOXAZOLE;5-Bromo-3-methyl-benzo[d]isoxazole;1,2-Benzisoxazole, 5-bromo-3-methyl-;MFCD08669459;5-Bromo-3-methylbenzoisoxazole;SCHEMBL3524236;DTXSID20497019;ITZVIXFFWVROPH-UHFFFAOYSA-N;CS-D0883;AKOS022976489;MB06428;AS-47459;SY128874;5-BROMO-3-METHYL-1,2-BENZISOXAZOLE;FT-0761858;5-bromo-3-methylbenzo[d]isoxazole, AldrichCPR;F13809

Chemical Property of 5-Bromo-3-methylbenzo[d]isoxazole

Chemical Property:

• Melting Point: 43 °C(Solv: ethanol (64-17-5))
• Boiling Point: 292.5±20.0 °C(Predicted)
• PKA: -2.59±0.30(Predicted)
• PSA: 26.03000
• Density: 1.606±0.06 g/cm3(Predicted)
• LogP: 2.89870
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 210.96328
• Heavy Atom Count: 11
• Complexity: 153

Purity/Quality:

97% ^*data from raw suppliers

5-Bromo-3-methyl-1,2-benzisoxazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NOC2=C1C=C(C=C2)Br

Technology Process of 5-Bromo-3-methylbenzo[d]isoxazole

There total 9 articles about 5-Bromo-3-methylbenzo[d]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: 89.0%

1-(5-bromo-2-hydroxyphenyl)ethan-1-one oxime (42524-21-0) → 5-bromo-3-methyl-1,2-benzisoxazole (66033-76-9)

Guidance literature:

With triphenylphosphine; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In dichloromethane; at 20 ℃; for 0.166667h;

DOI:10.1002/cmdc.201500527

Reference yield: 89.0%

1-(5-bromo-2-hydroxyphenyl)ethanimine (92832-02-5) → 5-bromo-3-methyl-1,2-benzisoxazole (66033-76-9)

Guidance literature:

With N-chloro-succinimide; potassium carbonate; In tetrahydrofuran; at 20 ℃; for 12h; Inert atmosphere;

DOI:10.1021/ol202844c

Reference yield: 66.2%

(Z)-1-(2,5-dibromophenyl)ethanone oxime (1215858-74-4) → 5-bromo-3-methyl-1,2-benzisoxazole (66033-76-9)

Guidance literature:

(Z)-1-(2,5-dibromophenyl)ethanone oxime; With sodium t-butanolate; In tetrahydrofuran; at 23 ℃; for 0.5h; Inert atmosphere;

With copper(l) iodide; N,N`-dimethylethylenediamine; In tetrahydrofuran; at 23 ℃; for 0.166667h; Inert atmosphere;

DOI:10.1016/j.tetlet.2009.12.070

upstream raw materials:

1-(5-bromo-2-hydroxyphenyl)ethan-1-one oxime

(Z)-1-(2,5-dibromophenyl)ethanone oxime

1-(5-bromo-2-hydroxyphenyl)ethanimine

5-Bromo-2-hydroxyacetophenone

Downstream raw materials:

3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzisoxazole

3-methylbenzo[d]isoxazole-5-carboxylic acid

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