4,6-dinitro-1H-indole

Base Information

• Chemical Name: 4,6-dinitro-1H-indole
• CAS No.: 245524-93-0
• Molecular Formula: C₈H₅N₃O₄
• Molecular Weight: 207.145
• DSSTox Substance ID: DTXSID20404965
• Nikkaji Number: J1.276.360C
• Wikidata: Q82209328
• Mol file: 245524-93-0.mol

Synonyms:4,6-dinitro-1H-indole;245524-93-0;4,6-dinitroindole;4,6-Dinitro indole;1H-Indole, 4,6-dinitro-;4,6-dinitrobenzazole;4, 6-dinitro-1H-indole;Oprea1_841928;SCHEMBL8487610;DTXSID20404965;AKOS001749278;CS-0336239;FT-0768630;SR-01000090471;SR-01000090471-1

Chemical Property of 4,6-dinitro-1H-indole

Chemical Property:

• Boiling Point: 434.3±25.0 °C(Predicted)
• PKA: 12.53±0.30(Predicted)
• PSA: 107.43000
• Density: 1.649±0.06 g/cm3(Predicted)
• LogP: 3.03070
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 207.02800565
• Heavy Atom Count: 15
• Complexity: 285

Purity/Quality:

99.0% ^*data from raw suppliers

4,6-Dinitro-1H-indole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CNC2=C1C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

Technology Process of 4,6-dinitro-1H-indole

There total 8 articles about 4,6-dinitro-1H-indole 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: 70.0%

1-(2,2-dimethoxy)ethyl-2,4,6-trinitrobenzene (245524-89-4) + iron (7439-89-6) → 4,6-Dinitroindole (245524-93-0)

Guidance literature:

In acetic acid;

Reference yield: 59.0%

4,6-dinitro-1-(p-toluenesulfonyl)indole (312522-79-5) → 4,6-Dinitroindole (245524-93-0)

Guidance literature:

With potassium hydroxide; In ethanol; for 1h; Heating;

DOI:10.1081/SCC-100104054

Reference yield: 46.0%

2,3-dihydro-4,6-dinitro-1-(p-toluenesulfonyl)indole (312513-83-0) → 4,6-Dinitroindole (245524-93-0)

Guidance literature:

With potassium hydroxide; In isopropyl alcohol; for 1h; Heating;

DOI:10.1081/SCC-100104054

upstream raw materials:

4,6-dinitro-1-(p-toluenesulfonyl)indole

2,3-dihydro-4,6-dinitro-1-(p-toluenesulfonyl)indole

2-(2-amino-4,6-dinitrophenyl)ethanol

β-(2,4,6-trinitrophenyl)ethanol

Downstream raw materials:

1-benzenesulfonyl-4,6-dinitro-1H-indole

C₈H₉N₃

[1-(4-acetylamino-benzenesulfonyl)-4-ethoxycarbonylamino-1H-indol-6-yl]-carbamic acid ethyl ester

[1-(4-amino-benzenesulfonyl)-4-ethoxycarbonylamino-1H-indol-6-yl]-carbamic acid ethyl ester