3-methyl-1,3-benzoxazol-3-ium

Base Information

• Chemical Name: 3-methyl-1,3-benzoxazol-3-ium
• CAS No.: 51301-44-1
• Molecular Formula: C8H8NO+
• Molecular Weight: 261.062
• DSSTox Substance ID: DTXSID50504503
• NSC Number: 95257

Synonyms:51301-44-1;3-Methyl-1,3-benzoxazol-3-ium iodide;DTXSID50504503;NSC95257;NSC-95257

Chemical Property of 3-methyl-1,3-benzoxazol-3-ium

Chemical Property:

• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 260.96506
• Heavy Atom Count: 11
• Complexity: 126

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+]1=COC2=CC=CC=C21.[I-]

Technology Process of 3-methyl-1,3-benzoxazol-3-ium

There total 1 articles about 3-methyl-1,3-benzoxazol-3-ium 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:

benzoxazole (273-53-0,29791-96-6) + methyl iodide (74-88-4) → 3-Methylbenzoxazolium iodide (51301-44-1)

Guidance literature:

at 100 ℃; im Rohr;

Reference yield: 56.0%

3-Methylbenzoxazolium iodide (51301-44-1) + 1,2-diamino-benzene (95-54-5) → benzoimidazole (51-17-2,79351-71-6)

Guidance literature:

In N,N-dimethyl-formamide; for 4h; Heating;

Reference yield:

3-Methylbenzoxazolium iodide (51301-44-1) → o-(N-methylamino)phenol (611-24-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 1M KOH / 20 °C

2: 1.) 1.2M HCl, 2.) NaHCO₃ / 1.) reflux, 2.) pH 8

With hydrogenchloride; potassium hydroxide; sodium hydrogencarbonate;

DOI:10.1246/bcsj.59.2666

upstream raw materials:

benzoxazole

methyl iodide

Downstream raw materials:

2-hydroxy-N,N-dimethylaniline

2-[(2-hydroxy-N-methyl-anilino)-(3-methyl-3H-benzooxazol-2-ylidene)-methyl]-3-methyl-benzooxazolium; iodide

formic acid-(2-hydroxy-N-methyl-anilide)

benzoimidazole

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