2-Nitrochrysene

Base Information

• Chemical Name: 2-Nitrochrysene
• CAS No.: 3989-90-0
• Molecular Formula: C₁₈H₁₁NO₂
• Molecular Weight: 273.291
• DSSTox Substance ID: DTXSID50192924
• Nikkaji Number: J501.128K
• Wikidata: Q83065600
• ChEMBL ID: CHEMBL166617
• Mol file: 3989-90-0.mol

Synonyms:2-NITROCHRYSENE;Chrysene, 2-nitro-;CCRIS 4949;3989-90-0;BRN 5438027;2-Nitro-chrysene;CHEMBL166617;SCHEMBL5575186;DTXSID50192924;LS-53621

Chemical Property of 2-Nitrochrysene

Chemical Property:

• Vapor Pressure: 3.37E-10mmHg at 25°C
• Boiling Point: 514.8°Cat760mmHg
• Flash Point: 258.8°C
• PSA: 45.82000
• Density: 1.342g/cm³
• LogP: 5.57760
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 273.078978594
• Heavy Atom Count: 21
• Complexity: 405

Purity/Quality:

2-NITROCHRYSENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC(=C4)[N+](=O)[O-]

Technology Process of 2-Nitrochrysene

There total 4 articles about 2-Nitrochrysene 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: 78.0%

C24H17NO2 (1146542-56-4) → 2-nitrochrysene (3989-90-0)

Guidance literature:

With trifluorormethanesulfonic acid; In CH₃Cl; at 0 ℃;

DOI:10.1016/j.tetlet.2009.02.042

Reference yield: 75.0%

2-nitro-7,8,9,10,11,12-hexahydrochrysene (141511-29-7) → 2-nitrochrysene (3989-90-0)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In 1,4-dioxane; for 144h; Heating;

DOI:10.1021/jo00039a049

Reference yield:

1,2,3,4-tetrahydrochryzene (2091-90-9) → 2-nitrochrysene (3989-90-0)

Guidance literature:

Multi-step reaction with 3 steps

1: H₂ / Pd/C / ethyl acetate / 1551.4 Torr

2: 75 percent / N₂O₄ / CH₂Cl₂ / 1 h / Ambient temperature

3: 75 percent / DDQ / dioxane / 144 h / Heating

With hydrogen; dinitrogen tetraoxide; 2,3-dicyano-5,6-dichloro-p-benzoquinone; palladium on activated charcoal; In 1,4-dioxane; dichloromethane; ethyl acetate;

DOI:10.1021/jo00039a049

upstream raw materials:

2-nitro-7,8,9,10,11,12-hexahydrochrysene

1,2,3,4,5,6-Hexahydrochrysene

1,2,3,4-tetrahydrochryzene

C₂₄H₁₇NO₂