1-nitropyrene

Description

1-nitropyrene · CAS 5522-43-0 · C16H9NO2. UNII TD1665I8Q4. Melting Point: 155 °C; Solubility: In water, 0.0118 mg/l @ 25 °C; Vapor Pressure: 0.00000006 [mmHg].

Identification

CAS Registry Number	5522-43-0
PubChem CID	21694
Molecular formula	C16H9NO2
IUPAC name	1-nitropyrene
UNII (FDA)	TD1665I8Q4

Computed Descriptors

Molecular Weight	247.25
XLogP3	5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	247.063328530
Monoisotopic Mass	247.063328530
Topological Polar Surface Area	45.8
Heavy Atom Count	19
Formal Charge	0

Physical & Chemical Properties

Melting Point	155 °C
Solubility	In water, 0.0118 mg/l @ 25 °C
Vapor Pressure	0.00000006 [mmHg]
LogP	log Kow= 5.06
LogP	5.06

Physical description & handling notes

• Yellow solid; [HSDB] Gold solid; [MSDSonline]
• Yellow needles or prisms from ethanol
• Very soluble in diethyl ether; soluble in ethanol and benzene at 15 °C; soluble in toluene and tetrahydrofluorenone.
• Photodecomposition to 2-propanol is readily induced by ultra-violet/ visible light.
• When heated to decomposition it emits toxic fumes of /nitrogen oxides/.

GHS Hazard Classification

Reported hazard statements	H341 (22.8%), H351 (98.2%), H400, H410, H350, H372

Documented Uses

• Found in particulates in emissions from combustion, e.g., diesel exhausts; Used as a research chemical and produced by one company as an intermediate for 1-azidopyrene, used in photosenistive printing; [NTP]
• One Japanese company has been reported to use 1-nitropyrene as an intermediate in the production of 1-azidopyrene, which is used in photosensitive printing.
• This compound has been synthesized by heating pyrene with nitric acid in acetic acid at 50 °C (Boit, 1965).
• 1-Nitropyrene is available for research purposes at 97% (Aldrich Chemical Co., 1988) or greater than or equal to 95% purity with less than or equal to 0.1% total dinitropyrenes and pyrene (Chemsyn Science Laboratories, 1988).
• No evidence was found that 1-nitropyrene has been produced in commercial quantities in the USA. One US company is reported to have processed an unspecified amount of 1-nitropyrene in 1977.
• 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.

Synonyms

1-NITROPYRENE; 5522-43-0; 3-Nitropyrene; Pyrene, 1-nitro-; DTXSID6020983; TD1665I8Q4; NSC-81340; DTXCID40983; CHEBI:34107; NSC81340; RefChem:435072; 226-868-2; Pyrene, nitro-; NITROPYRENE; MFCD00004138; 63021-86-3

Frequently Asked Questions

What are the CAS number and molecular formula of 1-nitropyrene?

CAS 5522-43-0; molecular formula C16H9NO2; molecular weight — g/mol.

What other names is 1-nitropyrene known by?

1-NITROPYRENE, 5522-43-0, 3-Nitropyrene, Pyrene, 1-nitro-, DTXSID6020983, TD1665I8Q4.

Is 1-nitropyrene classified as hazardous?

Hazard statements reported: H341, H351, H400, H410, H350.

What are the key physical properties of 1-nitropyrene?

Melting Point: 155 °C; Solubility: In water, 0.0118 mg/l @ 25 °C; Vapor Pressure: 0.00000006 [mmHg]; LogP: log Kow= 5.06.

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.