3-Methylbenzo[d]isoxazole

Base Information

• Chemical Name: 3-Methylbenzo[d]isoxazole
• CAS No.: 4825-75-6
• Molecular Formula: C8H7 N O
• Molecular Weight: 133.15
• Hs Code.: 2934999090
• European Community (EC) Number: 664-180-8
• DSSTox Substance ID: DTXSID70398986
• Nikkaji Number: J100.495F
• Wikidata: Q82201270
• Mol file: 4825-75-6.mol

Synonyms:3-Methylbenzo[d]isoxazole;4825-75-6;3-Methyl-1,2-benzisoxazole;3-methyl-1,2-benzoxazole;1,2-Benzisoxazole, 3-methyl-;3-METHYL-BENZO[D]ISOXAZOLE;3-methyl benzisoxazole;SCHEMBL12331;AMY2096;DTXSID70398986;GAUKCDPSYQUYQL-UHFFFAOYSA-N;HMS1776K02;MFCD03701200;AKOS009028807;CS-W008538;DS-4239;A7334;BB 0261315;FT-0671532;EN300-14479;Z104341886

Chemical Property of 3-Methylbenzo[d]isoxazole

Chemical Property:

• Vapor Pressure: 0.103mmHg at 25°C
• Boiling Point: 229.7°Cat760mmHg
• PKA: -0.80±0.30(Predicted)
• Flash Point: 92.3°C
• PSA: 26.03000
• Density: 1.149g/cm³
• LogP: 2.13620
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Acetone, Chloroform, Dichloromethane, Ethyl Acetate
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 133.052763847
• Heavy Atom Count: 10
• Complexity: 126

Purity/Quality:

98%min ^*data from raw suppliers

3-Methyl-1,2-benzisoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NOC2=CC=CC=C12
• Uses: 3-Methyl-1,2-benzisoxazole (cas# 4825-75-6) is a compound useful in organic synthesis.

Technology Process of 3-Methylbenzo[d]isoxazole

There total 4 articles about 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: 34.0%

2-hydroxyacetophenoneoxime (1196-29-8) → 2-methyl-1,3-benzoxazole (95-21-6) + 3-methylbenzo[d]isoxazole (4825-75-6)

Guidance literature:

With Trichloroacetyl isocyanate; In tetrahydrofuran; for 0.166667h; Ambient temperature;

DOI:10.1021/jo00163a042

Reference yield: 10.0%

acetic anhydride (108-24-7) + 3-methyl-1,2-benzisoxazole N-oxide (75632-99-4) → 3-methylbenzo[d]isoxazole (4825-75-6) + o-acetoxyacetophenone (7250-94-4)

Guidance literature:

In 1,4-dioxane; for 96h; Heating;

Reference yield:

2’-hydroxyacetophenone imine (21895-22-7) → 2-methyl-1,3-benzoxazole (95-21-6) + 3-methylbenzo[d]isoxazole (4825-75-6) + C8H8ClNO (1345515-18-5)

Guidance literature:

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

DOI:10.1021/ol202844c

upstream raw materials:

2-hydroxyacetophenoneoxime

acetic anhydride

3-methyl-1,2-benzisoxazole N-oxide

2’-hydroxyacetophenone imine

Downstream raw materials:

3-bromomethyl-1,2-benzisoxazole

3-dibromomethyl-1,2-benzisoxazole

Refernces

• 1、 Boulton, A. J.,Tsoungas, Petros G.,Tsiamis, Chris. "Reactivity of 1,2-Benzisoxazole 2-Oxides". . p. 695 - 698. Retrieved 2007/10/02.