6-Methyl-2,1,3-benzoxadiazol-1-ium-1-olate

Base Information

• Chemical Name: 6-Methyl-2,1,3-benzoxadiazol-1-ium-1-olate
• CAS No.: 3524-05-8
• Molecular Formula: C7H6N2O2
• Molecular Weight: 150.137
• NSC Number: 172604
• DSSTox Substance ID: DTXSID70305913
• Nikkaji Number: J697.216K
• Wikidata: Q82052725
• ChEMBL ID: CHEMBL1632286
• Mol file: 3524-05-8.mol

Synonyms:6-methyl-2,1,3-benzoxadiazol-1-ium-1-olate;3524-05-8;NSC172604;SCHEMBL6199005;CHEMBL1632286;DTXSID70305913;MFCD00179584;STK534439;AKOS005466116;NSC-172604;6-methyl-2,1,3-benzoxadiazole 1-oxide;6-Methylbenzo[C][1,2,5]Oxadiazole1-Oxide

Chemical Property of 6-Methyl-2,1,3-benzoxadiazol-1-ium-1-olate

Chemical Property:

• Vapor Pressure: 0.0167mmHg at 25°C
• Boiling Point: 263.6°Cat760mmHg
• Flash Point: 113.2°C
• Density: 1.4g/cm³
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 150.042927438
• Heavy Atom Count: 11
• Complexity: 153

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC2=[N+](ON=C2C=C1)[O-]

Technology Process of 6-Methyl-2,1,3-benzoxadiazol-1-ium-1-olate

There total 2 articles about 6-Methyl-2,1,3-benzoxadiazol-1-ium-1-olate 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: 32.0%

4-azido-3-nitro-toluene (20615-75-2) → 6-methylbenzofuroxan (3524-05-8) + 1-(4-Methyl-2-nitro-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester (206976-38-7) + 1-(4-Methyl-2-nitro-phenyl)-1H-[1,2,3]triazole-4,5-dicarboxylic acid 4-ethyl ester + 1-(4-Methyl-2-nitro-phenyl)-1H-[1,2,3]triazole-4,5-dicarboxylic acid diethyl ester (206976-22-9)

Guidance literature:

With sodium 1,4-diethoxy-1,4-dioxobut-2-en-2-olate; In ethanol; at 50 ℃; for 22h; Further byproducts given;

DOI:10.1016/S0223-5234(98)80036-6

Reference yield: 32.0%

4-azido-3-nitro-toluene (20615-75-2) + diethyl oxalacetate sodium salt → 6-methylbenzofuroxan (3524-05-8) + 1-(4-Methyl-2-nitro-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester (206976-38-7) + 1-(4-Methyl-2-nitro-phenyl)-1H-[1,2,3]triazole-4,5-dicarboxylic acid 4-ethyl ester + 1-(4-Methyl-2-nitro-phenyl)-1H-[1,2,3]triazole-4,5-dicarboxylic acid diethyl ester (206976-22-9)

Guidance literature:

In ethanol; at 50 ℃; for 22h; Further byproducts given;

DOI:10.1016/S0223-5234(98)80036-6

Reference yield: 95.0%

6-methylbenzofuroxan (3524-05-8) + N-(but-3-en-1-yl)-4-methyl-N-(phenylethynyl)benzenesulfonamide (683246-91-5) → N-(4-methyl-2-nitrophenyl)-1-phenyl-3-tosyl-3-azabicyclo-[3.1.0]hexan-2-imine

Guidance literature:

With [bis(trifluoromethanesulfonyl)imidate](triphenylphosphine)gold(I); In chlorobenzene; at 60 ℃; for 24h;

DOI:10.1021/acs.joc.1c01654

upstream raw materials:

4-azido-3-nitro-toluene

Downstream raw materials:

2-(4-Methoxy-phenyl)-5-methyl-3-oxy-benzoimidazol-1-ol

5-Methyl-3-oxy-2-phenyl-benzoimidazol-1-ol

3,6-dimethyl-2-phenylsulfanyl-quinoxaline 1,4-dioxide

2,6-dimethyl-3-phenylsulfanyl-quinoxaline 1,4-dioxide