5,6-Dimethyl-1-oxo-2,1lambda~5~,3-benzoxadiazole

Base Information

• Chemical Name: 5,6-Dimethyl-1-oxo-2,1lambda~5~,3-benzoxadiazole
• CAS No.: 39132-77-9
• Molecular Formula: C8H8N2O2
• Molecular Weight: 164.164
• Hs Code.: 2934999090
• NSC Number: 172605
• DSSTox Substance ID: DTXSID30305914
• Nikkaji Number: J1.865.730I
• Wikidata: Q82052727
• Mol file: 39132-77-9.mol

Synonyms:39132-77-9;NSC172605;SCHEMBL8686150;DTXSID30305914;NSC-172605;5,6-dimethyl-2,1,3-benzoxadiazole 1-oxide;5,6-Dimethyl-1-oxo-2,1lambda~5~,3-benzoxadiazole

Chemical Property of 5,6-Dimethyl-1-oxo-2,1lambda~5~,3-benzoxadiazole

Chemical Property:

• Vapor Pressure: 0.00451mmHg at 25°C
• Melting Point: 138-139 °C(Solv: ethanol (64-17-5))
• Boiling Point: 286.6°Cat760mmHg
• PKA: 5.34±0.50(Predicted)
• Flash Point: 127.1°C
• PSA: 51.49000
• Density: 1.34g/cm³
• LogP: 1.87310
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 164.058577502
• Heavy Atom Count: 12
• Complexity: 176

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=NO[N+](=C2C=C1C)[O-]

Technology Process of 5,6-Dimethyl-1-oxo-2,1lambda~5~,3-benzoxadiazole

There total 5 articles about 5,6-Dimethyl-1-oxo-2,1lambda~5~,3-benzoxadiazole 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:

4-amino-o-xylene (95-64-7) → 5,6-dimethylbenzofuroxane (39132-77-9)

Guidance literature:

Multi-step reaction with 5 steps

1: acetic acid / 0.25 h / Heating

2: 60percent nitric acid, conc. sulfuric acid / 1.) 0 deg C, 10 min, 2.) RT, 30 min

3: conc. sulfuric acid / 0.25 h / 100 °C

4: 1.) aq. HCl, NaNO₂, 2.) aq. NaN₃, sodium acetate / 1.) 0 deg C, 15 min

5: toluene / 2 h / Heating

With hydrogenchloride; sodium azide; sulfuric acid; nitric acid; sodium acetate; sodium nitrite; In acetic acid; toluene;

DOI:10.1021/jm00010a023

Reference yield:

4,5-dimethyl-2-nitrobenzenamine (6972-71-0) → 5,6-dimethylbenzofuroxane (39132-77-9)

Guidance literature:

With potassium hydroxide; sodium hypochlorite; In quinoline; ethanol; water;

DOI:10.1021/ja00951a032

Reference yield:

N-(4,5-dimethyl-2-nitrophenyl)acetamide (6970-77-0) → 5,6-dimethylbenzofuroxane (39132-77-9)

Guidance literature:

Multi-step reaction with 3 steps

1: conc. sulfuric acid / 0.25 h / 100 °C

2: 1.) aq. HCl, NaNO₂, 2.) aq. NaN₃, sodium acetate / 1.) 0 deg C, 15 min

3: toluene / 2 h / Heating

With hydrogenchloride; sodium azide; sulfuric acid; sodium acetate; sodium nitrite; In toluene;

DOI:10.1021/jm00010a023

upstream raw materials:

4,5-dimethyl-2-nitrobenzenamine

1-Azido-4,5-dimethyl-2-nitro-benzene

N-(4,5-dimethyl-2-nitrophenyl)acetamide

N-(3,4-dimethylphenyl)acetamide

Downstream raw materials:

1,4-di-N-oxide-3,6,7-trimethylquinoxaline-2-carboxylic acid 2-benzylamide

1,4-di-N-oxide-3,6,7-trimethylquinoxaline-2-carboxylic acid 2-(4-methoxybenzyl)-amide

C₂₃H₂₄N₂O₆

3-(2-aminophenyl)-6,7-dimethylquinoxalin-2-amine