6-Nitrochrysene

Base Information

• Chemical Name: 6-Nitrochrysene
• CAS No.: 7496-02-8
• Molecular Formula: C18H11 N O2
• Molecular Weight: 273.291
• European Community (EC) Number: 626-732-6
• NSC Number: 407609
• UNII: 82ZK83O33Y
• DSSTox Substance ID: DTXSID9075454
• Nikkaji Number: J92.343E
• Wikidata: Q27155892
• NCI Thesaurus Code: C29805
• ChEMBL ID: CHEMBL82858
• Mol file: 7496-02-8.mol

Synonyms:6-nitrochrysene

Chemical Property of 6-Nitrochrysene

Chemical Property:

• Vapor Pressure: 7.95E-10mmHg at 25°C
• Melting Point: 220 °C (dec.)(lit.)
• Refractive Index: 1.4800 (estimate)
• Boiling Point: 505°C at 760 mmHg
• Flash Point: 252.5°C
• PSA: 45.82000
• Density: 1.342g/cm³
• LogP: 5.57760
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly, Sonicated)
• XLogP3: 5.5
• 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:

99%, ^*data from raw suppliers

6-Nitrochrysene BCR? certified Reference Material ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 2134652
• Hazard Codes: T
• Statements: 45-46-20/21/22
• Safety Statements: 53-22-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Polycyclic Aromatic Hydrocarbons
• Canonical SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)[N+](=O)[O-]
• Uses: There is no evidence that 6-nitrochrysene has been used commercially for any purpose. 6-Nitrochrysene is used as an internal standard in the chemical analysis of nitroarenes (IARC 1989). It is available for research purposes at a purity of at least 98% and as a reference material at a certified purity of 98.9%. 6-Nitrochrysene is a nitro-polycyclic aromatic hydrocarbon and a carcinogen selector. An environmental contaminant and a carcinogen.

Technology Process of 6-Nitrochrysene

There total 5 articles about 6-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: 95.0%

chrysene (218-01-9) → 6-nitrochrysene (7496-02-8)

Guidance literature:

With bismuth(III) nitrate; for 0.0333333h; regioselective reaction; Microwave irradiation;

DOI:10.14233/ajchem.2021.23131

Reference yield:

chrysene (218-01-9) → 6-nitrochrysene (7496-02-8) + 6-nitrochrysene (7496-02-8,89455-17-4) + 4-nitrochrysene (89455-16-3)

Guidance literature:

With nitric acid; In acetic anhydride; at 20 ℃; for 120h; Yield given. Yields of byproduct given;

Reference yield:

chrysene (218-01-9) → 6-nitrochrysene (7496-02-8) + 6-nitrochrysene (7496-02-8,89455-17-4) + 4-nitrochrysene (89455-16-3)

Guidance literature:

With nitric acid; In acetic anhydride; at 20 ℃; for 120h; Yield given. Yields of byproduct given;

upstream raw materials:

chrysene

nitric acid

acetic acid

sulfuric acid

Downstream raw materials:

6-aminochrysene

6-acetoxychrysene

6-hydroxylaminochrysene

6-hydroxychrysene

Refernces

• 1、 Tang, Zefeng,Li, Tianyu,Cao, Yucai,Zhang, Yuyan,He, Lifei,Zheng, Aibin,Lei, Ming. "Chrysene-Based Azahelicene π-Linker of D-π-D-Type Hole-Transporting Materials for Perovskite Solar Cells". . p. 4923 - 4928. Retrieved 2021/10/19.
• 2、 Smith, Amy C.,Narvaez, Lorena D.,Akins, Bridget G.,Langford, Moses M.,Gary, Thomas,Geisler, Victoria J.,Khan, Farooq A.. "Nitration of polycyclic aromatic hydrocarbons using a supported catalyst". . p. 4187 - 4192. Retrieved 2007/10/03.