1-Methyl-4-nitrobenzotriazole

Base Information

• Chemical Name: 1-Methyl-4-nitrobenzotriazole
• CAS No.: 27799-86-6
• Molecular Formula: C₇H₆N₄O₂
• Molecular Weight: 178.15
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70345016
• Nikkaji Number: J102.666F
• Wikidata: Q82117225
• ChEMBL ID: CHEMBL4073608
• Mol file: 27799-86-6.mol

Synonyms:1-methyl-4-nitrobenzotriazole;1H-Benzotriazole, 1-methyl-4-nitro-;27799-86-6;CHEMBL4073608;1-Methyl-4-nitro-1H-benzotriazole;SCHEMBL11593131;DTXSID70345016;BDBM50260813;MFCD00464867;1-Methyl-4-nitro-1H-1,2,3-benzotriazole #

Chemical Property of 1-Methyl-4-nitrobenzotriazole

Chemical Property:

• PSA: 76.53000
• LogP: 1.39970
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 178.04907545
• Heavy Atom Count: 13
• Complexity: 217

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=CC=C2)[N+](=O)[O-])N=N1

Technology Process of 1-Methyl-4-nitrobenzotriazole

There total 4 articles about 1-Methyl-4-nitrobenzotriazole 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: 20.0%

4-nitro-1H-benzotriazole (6299-39-4) + dimethyl sulfate (77-78-1) → 1-methyl-7-nitro-1H-benzotriazole (14209-07-5) + 2-methyl-4-nitro-2H-benzotriazole (89795-90-4) + 1-methyl-4-nitro-1H-benzotriazole (27799-86-6)

Guidance literature:

With sodium hydroxide; at 20 ℃; for 0.5h;

DOI:10.1016/j.bmcl.2007.06.064

Reference yield:

1,2,3-Benzotriazole (95-14-7,27556-51-0) → 1-methyl-7-nitro-1H-benzotriazole (14209-07-5) + 2-methyl-4-nitro-2H-benzotriazole (89795-90-4) + 1-methyl-4-nitro-1H-benzotriazole (27799-86-6)

Guidance literature:

Multi-step reaction with 2 steps

1: nitric acid; sulfuric acid / 20 °C

2: sodium hydroxide / N,N-dimethyl-formamide / 20 °C

With sulfuric acid; nitric acid; sodium hydroxide; In N,N-dimethyl-formamide;

DOI:10.1016/j.bmc.2017.07.045

Reference yield:

1-methyl-1H-benzo[d][1,2,3]triazole (13351-73-0) → 1-methyl-4-nitro-1H-benzotriazole (27799-86-6)

Guidance literature:

With sulfuric acid; water; nitric acid;

upstream raw materials:

1-methyl-1H-benzo[d][1,2,3]triazole

4-nitro-1H-benzotriazole

dimethyl sulfate

1,2,3-Benzotriazole

Downstream raw materials:

1-Methyl-4-nitro-5-(phenylsulfonylmethyl)benzotriazol

1-Methyl-4-nitro-7-(phenylsulfonylmethyl)benzotriazol

1-Methyl-4-nitro-7-<1-(phenylsulfonyl)propyl>benzotriazol

4-Amino-1-methyl-1,2,3-benztriazol