3-Nitrobenzo(a)pyrene

Base Information

• Chemical Name: 3-Nitrobenzo(a)pyrene
• CAS No.: 70021-98-6
• Molecular Formula: C20H11 N O2
• Molecular Weight: 297.32
• UNII: R4GCL2XE8T
• DSSTox Substance ID: DTXSID30220310
• Nikkaji Number: J65.895B
• Wikidata: Q83097487
• NCI Thesaurus Code: C29798
• ChEMBL ID: CHEMBL353831
• Mol file: 70021-98-6.mol

Synonyms:3-nitrobenzo(a)pyrene

Chemical Property of 3-Nitrobenzo(a)pyrene

Chemical Property:

• Vapor Pressure: 6.33E-11mmHg at 25°C
• Melting Point: 211.5°C
• Refractive Index: 1.5180 (estimate)
• Boiling Point: 533.5°C at 760 mmHg
• Flash Point: 265.4°C
• PSA: 45.82000
• Density: 1.429g/cm³
• LogP: 6.16860
• XLogP3: 6.3
• 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:

99% ^*data from raw suppliers

3-NITROBENZO(A)PYRENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)[N+](=O)[O-]

Technology Process of 3-Nitrobenzo(a)pyrene

There total 10 articles about 3-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: 99.0%

3-nitro-7,8,9,10-tetrahydrobenzopyrene (88598-57-6) → 3-nitrobenzopyrene (70021-98-6)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In benzene; for 8h; 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: 26.0%

3-nitrobenzo[a]pyrene-6-carboxylic acid (615283-20-0) → 3-nitrobenzopyrene (70021-98-6)

Guidance literature:

With copper; In quinoline; for 12h; Heating;

DOI:10.1002/ejoc.200300216

upstream raw materials:

benzopyrene

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

3-nitrobenzo[a]pyrene-6-carboxylic acid

n-hexyl 3-nitrobenzo[a]pyrene-6-carboxylate

Refernces

• 1、 Dyker, Gerald,Kadzimirsz, Daniel,Thoene, Andreas. "Synthesis of 1- and 3-nitrobenzo[a]pyrene". . p. 3162 - 3166. Retrieved 2007/10/03.
• 2、 Fukuhara,Miyata,Matsui,Matsui,Ishidata Jr.,Kamiya. "Synthesis, chemical properties and mutagenicity of 1,6- and 3,6-dinitrobenzo[a]pyrenes". . p. 3158 - 3161. Retrieved 2007/10/02.