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6-Methylchrysen
6-methylquinone · 6-methyl-chrysen · 6-Methylchrysene · CHRYSENE,6-METHYL- · Trofinetide Impurity 15 · C20890000 6-Methylchrysene · 67405 6-METHYLCHRYSENE (PURITY) · 6-Methylchrysene@50 μg/mL in Toluene
Identifikatoren & physikalische Daten
| CAS No. | 1705-85-7 |
|---|---|
| Summenformel | C19H14 |
| Durchschnittliche Molmasse | 242,3 g/mol |
| Monoisotopische Masse | 242,10955045 g/mol |
| SMILES | Cc1cc2c3ccccc3ccc2c2ccccc12 |
| InChIKey | ASVDRLYVNFOSCI-UHFFFAOYSA-N |
| PubChem CID | 15564 |
| ChEMBL | CHEMBL1797292 |
| ChEBI | CHEBI:82488 |
| EC No. | 216-942-2 |
| DTXSID | DTXSID3074814 |
| Lokaler Name | 6-Methylchrysen |
Chemische & physikalische Eigenschaften
| XLogP | 6 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 320 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 161.5°C |
| Siedepunkt | 465.14°C (rough estimate) |
| Dichte | 1.1011 (estimate) |
| Brechungsindex | 1.7480 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly, Heated)65ug/L(27 ºC) |
| Aggregatzustand | Solid |
| Farbe | Off-White to Pale Yellow |
| Henry-Konstante | 2.2×100 mol/(m3Pa) at 25℃, Parnis et al. (2015) |
| Hauptanwendungen | general analytical |
| InChI | InChI=1S/C19H14/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17/h2-12H,1H3 |
| InChIKey | ASVDRLYVNFOSCI-UHFFFAOYSA-N |
| SMILES | C1=C2C(C3C(C=C2)=C2C(C=CC=C2)=C(C)C=3)=CC=C1 |
| EPA chemische Informationen | 6-Methylchrysene (1705-85-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 5.6% (3 of 54) of reports.WarningH302 (72.2%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P273, P301+P317, P308+P316, P330, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 54 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (72.2%) |
| Carcinogen Classification | 6-MethylchryseneGroup 3: Not classifiable as to its carcinogenicity to humansVolume Sup 7: Overall Evaluations of Carcinogenicity: An Updating of IARC Monographs Volumes 1 to 42, 1987440 pagesISBN 92-832-1411-0 (out of print)20102005 |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| R-Sätze (R) | 22-50 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 61 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1 |
Anwendungen & Verwendung
Verwenden
6-Methylchrysene is one of the methylated chrysenes (MeChry), as an aryl hydrocarbon receptor (AhR) agonist. Methylated chrysenes (MeChry) are important cigarette smoke constituents and 6-MeChry has b een listed as possibly carcinogenic to humans.