5,7-dinitro-2-phenyl-1,2-dihydro-3H-indazol-3-one

Base Information

• Chemical Name: 5,7-dinitro-2-phenyl-1,2-dihydro-3H-indazol-3-one
• CAS No.: 23614-55-3
• Molecular Formula: C₁₃H₈N₄O₅
• Molecular Weight: 300.23
• DSSTox Substance ID: DTXSID50382661
• Wikidata: Q82174014
• ChEMBL ID: CHEMBL3145055
• Mol file: 23614-55-3.mol

Synonyms:5,7-dinitro-2-phenyl-1H-indazol-3-one;5,7-dinitro-2-phenyl-1,2-dihydro-3H-indazol-3-one;23614-55-3;ZINC03012678;Oprea1_624568;MLS001194932;CHEMBL3145055;DTXSID50382661;HMS2865P03;SMR000554700;SR-01000106747;SR-01000106747-1

Chemical Property of 5,7-dinitro-2-phenyl-1,2-dihydro-3H-indazol-3-one

Chemical Property:

• Vapor Pressure: 8.04E-10mmHg at 25°C
• Boiling Point: 491.9°C at 760 mmHg
• Flash Point: 251.3°C
• Density: 1.58g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 300.04946937
• Heavy Atom Count: 22
• Complexity: 482

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C(=O)C3=C(N2)C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Technology Process of 5,7-dinitro-2-phenyl-1,2-dihydro-3H-indazol-3-one

There total 9 articles about 5,7-dinitro-2-phenyl-1,2-dihydro-3H-indazol-3-one 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: 82.0%

1-chloro-2,4-dinitro-6-carboethoxybenzene (7251-28-7) + phenylhydrazine (100-63-0) → 5,7-dinitro-2-phenyl-1,2-dihydro-indazol-3-one (23614-55-3)

Guidance literature:

In ethanol; for 48h; Ambient temperature;

Reference yield: 58.0%

Benzoic acid N'-(2-chloro-3,5-dinitro-benzoyl)-N'-phenyl-hydrazide → 5,7-dinitro-2-phenyl-1,2-dihydro-indazol-3-one (23614-55-3)

Guidance literature:

With potassium hydroxide; triethylamine; In N,N-dimethyl-formamide; for 10h; Heating;

DOI:10.1007/BF00866599

Reference yield:

N-phenylbenzohydrazonoyl chloride (15424-14-3) → 5,7-dinitro-2-phenyl-1,2-dihydro-indazol-3-one (23614-55-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 56 percent / dioxane / 40 h / Heating

2: 58 percent / KOH, Et₃N / dimethylformamide / 10 h / Heating

With potassium hydroxide; triethylamine; In 1,4-dioxane; N,N-dimethyl-formamide;

DOI:10.1007/BF00866599

upstream raw materials:

methyl 2-chloro-3,5-dinitrobenzoate

phenylhydrazine

1-chloro-2,4-dinitro-6-carboethoxybenzene

N-phenylbenzohydrazonoyl chloride