3-Methyl-2,1-benzoxazole

Base Information

• Chemical Name: 3-Methyl-2,1-benzoxazole
• CAS No.: 4127-53-1
• Molecular Formula: C8H7NO
• Molecular Weight: 133.15
• NSC Number: 99340
• DSSTox Substance ID: DTXSID10295026
• Nikkaji Number: J246.833F
• Wikidata: Q82034688
• Mol file: 4127-53-1.mol

Synonyms:3-Methylbenzo[c]isoxazole;4127-53-1;3-methyl-2,1-benzoxazole;MFCD01208009;3-methyl-2,1-benzisoxazole;3-methylanthranil;NSC99340;3-methyl-benzo[c]isoxazole;SCHEMBL1423001;DTXSID10295026;AC6101;NSC-99340;SY246355;A918470

Chemical Property of 3-Methyl-2,1-benzoxazole

Chemical Property:

• Vapor Pressure: 0.0759mmHg at 25°C
• Boiling Point: 235.6°Cat760mmHg
• Flash Point: 97.8°C
• Density: 1.149g/cm³
• 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:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C=CC=CC2=NO1

Technology Process of 3-Methyl-2,1-benzoxazole

There total 10 articles about 3-Methyl-2,1-benzoxazole 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: 37.0%

1-(2-azido-phenyl)-ethanone (16714-26-4) + tributylgermanium hydride (998-39-0) → 2'-amino-3'-tributylgermylacetophenone + 3-methylbenzo[c]isoxazole (4127-53-1) + 2-aminoacetophenone (551-93-9)

Guidance literature:

With thiophenol; In toluene; for 0.5h; Heating;

DOI:10.1021/jo0521697

Reference yield: 11.0%

methanol (67-56-1) + 1-(2-azido-phenyl)-ethanone (16714-26-4) → 3-acetyl-2-methoxy-3H-azepine (20925-82-0) + 3-methylbenzo[c]isoxazole (4127-53-1) + 7-acetyl-2-methoxy-3H-azepine (344751-54-8)

Guidance literature:

Irradiation;

Reference yield: 10.0%

2-aminoacetophenone (551-93-9) → 3-methylbenzo[c]isoxazole (4127-53-1) + (E)-1,1'-(diazene-1,2-diylbis(2,1-phenylene))bis(ethan-1-one)

Guidance literature:

With iodosylbenzene; In acetonitrile; at 20 ℃; for 6h;

DOI:10.1002/ejoc.202100756

upstream raw materials:

methanol

1-(2-azido-phenyl)-ethanone

2-acetylnitrobenzene

4-methyl-1,2,3-benzotriazine 3-oxide

Downstream raw materials:

2-aminoacetophenone

1-(4-nitrosophenyl)ethan-1-one

indoxyl

1H,1H'-2,2'-Biindolylidene-3,3'-dione

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