1,8-dinitropyrene

Description

1,8-dinitropyrene · CAS 42397-65-9 · C16H8N2O4. UNII 51U7E9MW6I. Melting Point: >300 °C.

Identification

CAS Registry Number	42397-65-9
PubChem CID	39185
Molecular formula	C16H8N2O4
IUPAC name	1,8-dinitropyrene
UNII (FDA)	51U7E9MW6I

Computed Descriptors

Molecular Weight	292.24
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	292.04840674
Monoisotopic Mass	292.04840674
Topological Polar Surface Area	91.6
Heavy Atom Count	22
Formal Charge	0

Physical & Chemical Properties

Melting Point	>300 °C

Physical description & handling notes

• Solid; [MSDSonline]
• Light brown needles recrystalized from benzene and methanol
• Yellow, fluffy, crystalline solid
• When heated to decomposition it emits toxic fumes of /nitrogen oxide/.

GHS Hazard Classification

Reported hazard statements	H351 (100%), H341

Documented Uses

• No commercial applications; Found in particulates in emissions from combustion, e.g., diesel exhausts; [NTP] Found in some carbon blacks and in emissions from diesel engines, kerosene heaters, and gas burners; [IARC]
• 1,8-Dinitropyrene has been reported to be a photosensitizer, increasing the spectral activity of bis-azide compounds with light. However, no evidence was found that 1,8-dinitropyrene is currently used commercially for this or other applications.
• Mixtures of 1,3-, 1,6- and 1,8-dinitropyrenes are produced by the nitration of pyrene, and 1,8-dinitropyrene has been isolated and purified from such preparations.
• Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
• Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.
• ... It has been reported that nitroreduction, the most important pathway of nitroarene toxification, occurs mainly in the liver and intestine. ... Red cells also possess the metabolic competence to reduce nitroarenes. In particular, 1,8-dinitropyrene, the nitroarene chosen as model compound, was reduced to the corresponding mono- and diamino-derivatives, 1-amino-8-nitropyrene and 1,8-diaminopyrene, by human lysate supplemented with cofactors.

Synonyms

1,8-DINITROPYRENE; 42397-65-9; Pyrene, 1,8-dinitro-; 51U7E9MW6I; DTXSID2073514; RefChem:73763; DTXCID7040106; 636-985-4; 1,8-Dinitropyrene (90%); 1,8-Dinitropyrene-d8; 121700-15-0; Pyrene, 1,8-dinitro-; 1,8-Dinitropyrene; CCRIS 2585; 1,8-Dinitropyrene [Nitroarenes]; BRN 3413165; UNII-51U7E9MW6I

Frequently Asked Questions

What are the CAS number and molecular formula of 1,8-dinitropyrene?

CAS 42397-65-9; molecular formula C16H8N2O4; molecular weight — g/mol.

What other names is 1,8-dinitropyrene known by?

1,8-DINITROPYRENE, 42397-65-9, Pyrene, 1,8-dinitro-, 51U7E9MW6I, DTXSID2073514, RefChem:73763.

Is 1,8-dinitropyrene classified as hazardous?

Hazard statements reported: H351, H341.

What are the key physical properties of 1,8-dinitropyrene?

Melting Point: >300 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.