6-Nitrobenzo[a]pyrene

Base Information

• Chemical Name: 6-Nitrobenzo[a]pyrene
• CAS No.: 63041-90-7
• Molecular Formula: C20H11NO2
• Molecular Weight: 297.313
• Hs Code.: 2904209090
• European Community (EC) Number: 681-944-6
• UNII: U2BFP66YG1
• DSSTox Substance ID: DTXSID4075083
• Nikkaji Number: J65.896K
• Wikidata: Q27156008
• ChEMBL ID: CHEMBL16374
• Mol file: 63041-90-7.mol

Synonyms:6-nitrobenzo(a)pyrene

Chemical Property of 6-Nitrobenzo[a]pyrene

Chemical Property:

• Vapor Pressure: 1.48E-10mmHg at 25°C
• Melting Point: 255.5°C
• Refractive Index: 1.5180 (estimate)
• Boiling Point: 524.1°C at 760 mmHg
• Flash Point: 259.5°C
• PSA: 45.82000
• Density: 1.429g/cm³
• LogP: 6.16860
• Storage Temp.: 2-8°C
• XLogP3: 6.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 297.078978594
• Heavy Atom Count: 23
• Complexity: 487

Purity/Quality:

98%Min ^*data from raw suppliers

6-Nitrobenzo[a]pyrene BCR ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Polycyclic Aromatic Hydrocarbons
• Canonical SMILES: C1=CC=C2C(=C1)C3=C4C(=C2[N+](=O)[O-])C=CC5=CC=CC(=C54)C=C3

Technology Process of 6-Nitrobenzo[a]pyrene

There total 8 articles about 6-Nitrobenzo[a]pyrene 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: 85.0%

6-nitro-7,8,9,10-tetrahydrobenzopyrene (88598-58-7) → 6-nitrobenzo(a)pyrene (63041-90-7)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In benzene; for 15h; Heating;

DOI:10.1021/jm00375a012

Reference yield: 28.0%

benzopyrene (50-32-8,42299-33-2,34505-58-3) → 6-nitrobenzo(a)pyrene (63041-90-7) + 3-nitrobenzopyrene (70021-98-6) + 1-nitrobenzopyrene (70021-99-7) + 3,6-dinitrobenzo[a]pyrene (128714-76-1) + 1,6-dinitrobenzo[a]pyrene (128714-75-0)

Guidance literature:

With nitric acid; In acetic anhydride; for 0.5h; Product distribution; Ambient temperature; other reaction time;

DOI:10.1248/cpb.38.3158

Reference yield:

benzopyrene (50-32-8,42299-33-2,34505-58-3) → 6-nitrobenzo(a)pyrene (63041-90-7) + 3-nitrobenzopyrene (70021-98-6) + 1-nitrobenzopyrene (70021-99-7) + 1,6-dinitrobenzo[a]pyrene (128714-75-0)

Guidance literature:

With Nitrogen dioxide; Further Variations:; Reagents; irradiation; Product distribution;

DOI:10.1016/S0045-6535(00)00029-1

upstream raw materials:

benzopyrene

6-nitro-7,8,9,10-tetrahydrobenzopyrene

7,8,9,10-tetrahydrobenzo[a]pyrene

Downstream raw materials:

6-aminobenzopyrene

benzopyren-6-yl acetate

benzo[a]pyrene-6,12-dione

6-hydroxybenzopyrene

Refernces

• 1、 Ishii, Satoko,Hisamatsu, Yoshiharu,Inazu, Koji,Kobayashi, Takaaki,Aika, Ken-ichi. "Mutagenic nitrated benzo[a]pyrene derivatives in the reaction product of benzo[a]pyrene in NO2-air in the presence of O3 or under photoirradiation". . p. 1809 - 1819. Retrieved 2007/10/03.
• 2、 Johansen, Einar,Sydnes, Leiv K.,Greibrokk, Tyge. "Separation and Characterization of Mononitro Derivatives of Benzopyrene, Benzopyrene and Benzoperylene". . p. 309 - 318. Retrieved 2007/10/02.