Pyrene - CAS 129-00-0

Technical Data

IUPAC Name:	pyrene
Description:	Pyrene is a polycyclic aromatic hydrocarbon consisting of four fused benzene rings, resulting in a flat aromatic system. Pyrene occurs in coal tar. Also obtained by the destructive hydrogenation of hard coal.
Molecular Weight:	202.25
Molecular Formula:	C16H10
Canonical SMILES:	C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
InChI:	InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
InChI Key:	BBEAQIROQSPTKN-UHFFFAOYSA-N
Boiling Point:	393 ℃
Melting Point:	140-145 ℃
Flash Point:	>200.0 °C (>392.0 °F)
Purity:	> 95 %
Density:	1.271 g/cm³
Solubility:	less than 1 mg/mL at 72 °F
Appearance:	Light to dark brown solid
Storage:	Sealed in dry, Room Temperature
Decomposition:	Hazardous decomposition products formed under fire conditions - carbon oxides
MDL:	MFCD00004136
LogP:	4.58400
Stability:	Stable under recommended storage conditions
Vapor Pressure:	2.6 mmHg at 392.7 °F ; 6.90 mmHg at 429.4 °F

GHS Hazard Statement:	H315 (73.11%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113429393-A	Anthracene-indole derivative, material for organic electroluminescent element, light-emitting element, and consumer product	20210826
CN-113433251-A	Large-flux rapid detection method for benzo [ a ] pyrene in blood and application	20210826
CN-113433252-A	Method for synchronously measuring multiple polycyclic aromatic hydrocarbons in blood and application	20210826
CN-113501812-A	Triarylamine compound and organic electroluminescent device thereof	20210812
CN-113426159-A	Solid phase micro-extraction tube, preparation method thereof, extraction device and application	20210804

PMID	Publication Date	Title	Journal
33049310	20210401	Evaluation of a multiplexed, multispecies nuclear receptor assay for chemical hazard assessment	Toxicology in vitro : an international journal published in association with BIBRA
33249052	20210101	Mixture effects of food-relevant polycyclic aromatic hydrocarbons on the activation of nuclear receptors and gene expression, benzo[a]pyrene metabolite profile and DNA damage in HepaRG cells	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
32890658	20201201	Classifying polycyclic aromatic hydrocarbons by carcinogenic potency using in vitro biosignatures	Toxicology in vitro : an international journal published in association with BIBRA
32993298	20201116	Altered Metabolism of Polycyclic Aromatic Hydrocarbons by UDP-Glycosyltransferase 3A2 Missense Variants	Chemical research in toxicology
30980910	20190801	Compounds of PAH mixtures dependent interaction between multiple signaling pathways in granulosa tumour cells	Toxicology letters

Complexity:	217
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	202.078250319
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	202.078250319
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.9