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Pyren
Pyren · Pyene · Pyrenepract · Pyrene (purity) · PYRENE · PTRENE · Pyreme · pyrene5
Identifikatoren & physikalische Daten
| CAS No. | 129-00-0 |
|---|---|
| Summenformel | C16H10 |
| Durchschnittliche Molmasse | 202,25 g/mol |
| Monoisotopische Masse | 202,07825032 g/mol |
| SMILES | c1cc2ccc3cccc4ccc(c1)c2c34 |
| InChIKey | BBEAQIROQSPTKN-UHFFFAOYSA-N |
| PubChem CID | 31423 |
| ChEMBL | CHEMBL279564 |
| ChEBI | CHEBI:39106 |
| EC No. | 204-927-3 |
| DTXSID | DTXSID3024289 |
| Lokaler Name | Pyren |
Chemische & physikalische Eigenschaften
| XLogP | 4,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 217 |
| Stoffklassen | Semi-Volatile Organic Compound (SVOC) and(or) Waste-water effluent contaminant |
| Polymers | Other Classes -> Polycyclic Aromatic HydrocarbonsPolycyclic aromatic hydrocarbon |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Pestizide | Pesticide -> EPA IRIS |
| LogP (Verteilungskoeffizient) | log Kow = 4.88 |
| Dichte | 1.27 at 73.4 °F (EPA, 1998) - Denser than waterwill sink1.271 g/cu cm at 23 °C1.27 g/cm³1.271 @ 23°C |
| Color/Form | Monoclinic prismatic tablets from alcohol or by sublimationpure pyrene is colorlessPale yellow plates (from toluene, sublimes)Colorless solid (tetracene impurities give yellow color) |
| Löslichkeit | less than 1 mg/mL at 72 °F (NTP, 1992)In water, 0.135 mg/L at 25 °CIn water, median of 19 measured values from literature: 0.135 mg/L at 24-25 °C (average: 0.128 mg/L)Soluble in ethanol, ethyl ether, benzene, tolueneslightly soluble in carbon tetrachlorideSoluble in carbon disulfide, ligroinPartially soluble in organic solventsethanol: solublealmost insoluble |
| Flammpunkt | >200.0 °C (>392.0 °F)210 °C |
| Siedepunkt | 759 °F at 760 mmHg (EPA, 1998)394 °C404.00 °C. @ 760.00 mm Hg404 °C404 °C @760 [mm Hg]393 °C |
| Decomposition | Hazardous decomposition products formed under fire conditions - Carbon oxides.When heated to decomposition it emits acrid smoke and irritating fumes.Poisonous gases are produced in fire. |
| Schmelzpunkt | 313 °F (EPA, 1998)150.62 °C151.2 °C151 °C148 °C |
| Dampfdruck | 180 at 25 °C (extrapolated from vapor pressures determined at higher temperatures, Tesconi andYalkowsky, 1998) |
| Brechungsindex | 1.8520 (estimate) |
| Lagerbedingungen | room temp |
| Aggregatzustand | crystalline |
| pKa (Säurekonstante) | >15 (Christensen et al., 1975) |
| Farbe | Pale yellow to yellow-greenish |
| Wichte | 1.271 |
| Spezifische Wärmekapazität | Cp(crystal): 1.14 J/(g·K), at 25℃ |
| Merck | 14,7963 |
| BRN | 1307225 |
| Henry-Konstante | 0.490 at 25 °C (thermodynamic method-GC/UV spectrophotometry, Altschuh et al., 1999) |
| 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 |
| InChIKey | BBEAQIROQSPTKN-UHFFFAOYSA-N |
| SMILES | c1cc2ccc3cccc4ccc(c1)c2c34 |
| LogP (Verteilungskoeffizient) | 5.43 at 30℃ and pH5-8 |
| CAS Datenbank | 129-00-0(CAS DataBase Reference) |
| NIST chemische Informationen | Pyrene(129-00-0) |
| EPA chemische Informationen | Pyrene (129-00-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 13.4% (22 of 164) of reports.WarningH315 (63.4%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 164 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: PyreneHazard Traits - BioaccumulationEnvironmental PersistenceNephrotoxicity and Other Toxicity to the Urinary SystemPyrene is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyrene are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 17-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/12145Restricted substance: PyreneSubstance: Pyrene |
| Weitere Sicherheitsinformationen | IMAP assessments - Pyrene: Human health tier I assessment |
| Brandgefahren | When heated to decomposition, it emits acrid smoke and fumes. (EPA, 1998)Gives off irritating or toxic fumes (or gases) in a fire. |
| Brandpotenzial | This chemical is a combustible solid. |
| Gesundheitsgefahren | Pyrene is a carcinogenic agent and is absorbed by the skin. It is a skin irritant, a suspected mutagen, and an equivocal tumor-causing agent. Workers exposed to 3 to 5 mg/m3 of pyrene exhibited some teratogenic effects. Pyrene is a polycyclic aromatic hydrocarbon (PAH). The acute toxicity of pure PAHs appears low when administered orally or dermally to rats or mice. Human exposure to PAHs is almost exclusively via the gastrointestinal and respiratory tracts, and approximately 99 percent is ingested in the diet. Despite the high concentrations of pyrene to which humans may be exposed through food, there is currently little information available to implicate diet-derived PAHs as the cause of serious health effects. (EPA, 1998) |
Anwendungen & Verwendung
Verwenden
Pyrene occurs in coal tar. Also obtained by the destructive hydrogenation of hard coal. Found in wastewater in aquatic environments, and possesses genotoxic characteristics relating to estrogenic/andr ogenic, antiestrogenic and antiandrogenic activity.