5-Nitro-1-phenyl-1H-benzotriazole

Base Information

• Chemical Name: 5-Nitro-1-phenyl-1H-benzotriazole
• CAS No.: 75116-67-5
• Molecular Formula: C12H8N4O2
• Molecular Weight: 240.2175
• NSC Number: 90800
• DSSTox Substance ID: DTXSID40293575
• Nikkaji Number: J2.966.044A
• Wikidata: Q82032399
• ChEMBL ID: CHEMBL1495654

Synonyms:5-Nitro-1-phenyl-1H-benzotriazole;75116-67-5;5-Nitro-1-phenyl-1H-benzo[d][1,2,3]triazole;5-nitro-1-phenylbenzotriazole;NSC90800;MLS001204836;CHEMBL1495654;SCHEMBL19911530;DTXSID40293575;FCKVYRYQUBHSSE-UHFFFAOYSA-N;HMS2817C15;NSC-90800;STK370133;AKOS000601849;5-Nitro-1-phenyl-1,2,3-benzotriazole;SMR000513165;5-nitro-1-phenyl-1H-1,2,3-benzotriazole;SR-01000314299;SR-01000314299-1

Chemical Property of 5-Nitro-1-phenyl-1H-benzotriazole

Chemical Property:

• Vapor Pressure: 3.56E-08mmHg at 25°C
• Boiling Point: 446.7°Cat760mmHg
• Flash Point: 224°C
• Density: 1.44g/cm³
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 240.06472551
• Heavy Atom Count: 18
• Complexity: 314

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C3=C(C=C(C=C3)[N+](=O)[O-])N=N2

Technology Process of 5-Nitro-1-phenyl-1H-benzotriazole

There total 4 articles about 5-Nitro-1-phenyl-1H-benzotriazole 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: 77.0%

1-(3-nitrophenyl)-3-phenyltriaz-1-ene (63193-60-2) → 5-nitro-1-phenyl-1H-benzo[d][1,2,3]triazole (75116-67-5)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 110 - 115 ℃; for 9h; regiospecific reaction;

DOI:10.3987/COM-11-12264

Reference yield: 51.0%

3-(3-nitrophenyl)-1-phenyltriaz-1-ene (63193-60-2) → 5-nitro-1-phenyl-1H-benzo[d][1,2,3]triazole (75116-67-5)

Guidance literature:

With oxygen; potassium carbonate; In dimethyl sulfoxide; at 100 - 110 ℃;

DOI:10.1007/s10593-013-1376-0

Reference yield:

aniline (62-53-3) + 3-nitro-aniline (99-09-2) → 5-nitro-1-phenyl-1H-benzo[d][1,2,3]triazole (75116-67-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sulfuric acid; sodium nitrite / water / 1 h / 0 - 5 °C

1.2: 2 h / 0 - 5 °C

2.1: potassium carbonate; oxygen / dimethyl sulfoxide / 100 - 110 °C

With sulfuric acid; oxygen; potassium carbonate; sodium nitrite; In water; dimethyl sulfoxide;

DOI:10.1007/s10593-013-1376-0

upstream raw materials:

N-phenyl-2,4-dinitroaniline

1-(3-nitrophenyl)-3-phenyltriaz-1-ene

aniline

3-nitro-aniline

Downstream raw materials:

1-phenyl-1H-benzo[1,2,3]triazol-5-ylamine

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