Grundinformationen
- Standard-SMILES
Cc1cc2c3ccccc3ccc2c2ccccc12- InChIKey
ASVDRLYVNFOSCI-UHFFFAOYSA-N- Summenformel
- C19H14
- Durchschnittliche Molmasse
- 242,3 g/mol
- Monoisotopische Masse
- 242,10955045
Überblick
6-Methylchrysene is a carbopolycyclic compound.
Namen und Bezeichner
- Bevorzugter Name
- 6-Methylchrysene
- IUPAC
- 6-methylchrysene
- Lokaler Name
- 6-Methylchrysen
- Englischer Name
- 6-Methylchrysene
- Summenformel
- C19H14
- Molmasse
- 242.31
Namen und Synonyme
6-METHYLCHRYSENE1705-85-7Chrysene, 6-methyl-AJ0QU2286VDTXSID30748146-methylchrysene, 4(or 6)-methyl cpdRefChem:543978DTXCID6035449216-942-26-Methyl ChryseneMETHYLCHRYSENEC19H14
Weitere Namen anzeigen
6-methylquinone6-methyl-chrysenCHRYSENE,6-METHYL-Trofinetide Impurity 15C20890000 6-Methylchrysene67405 6-METHYLCHRYSENE (PURITY)6-Methylchrysene@50 μg/mL in Toluene6-Methylchrysene 10.0 μg/ml Acetonitrile6-Methylchrysene 10 μg/mL in Acetonitrile
MFCD0021592041637-90-5Chrysene, 6-methyl-; 6-MethylchryseneChrysene, methyl-CCRIS 6759EINECS 216-942-2BRN 1954732UNII-AJ0QU2286V
Datenbank-Bezeichner
- CAS
1705-85-7、41637-90-5- PubChem CID
- 15564
- DTXSID
DTXSID3074814- ChEMBL
CHEMBL1797292- ChEBI
CHEBI:82488- UNII
- AJ0QU2286V
- EC Number
- 216-942-2
- Nikkaji
- J33.983K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6
- Polarare Oberfläche (TPSA)
- 0 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 0
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 19
- Formalladung
- 0
- Komplexität
- 320
Experimentelle und physikochemische Eigenschaften
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physikochemische Eigenschaften
- Schmelzpunkt
- 161.5 °C · 161.5°C
- Siedepunkt
- 465.14 °C · 465.14°C (rough estimate)
- Dichte
- 1.1011 · 1.1011 (estimate)
- Brechungsindex
- 1.748 · 1.7480 (estimate)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly, Heated)
- Aggregatzustand
- Solid
- Farbe
- Off-White to Pale Yellow
- Wasserlöslichkeit
- 65 ug/L · 65ug/L(27 ºC)
- Henry's Law Constant
- 2.2 · 2.2×100 mol/(m3Pa) at 25℃, Parnis et al. (2015)
- Major Application
- 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 · 6-Methylchrysene (1705-85-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 5.6% (3 of 54) of reports.
Warning
H302 (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.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (72.2%)
Toxikologische Informationen
Carcinogen Classification
6-Methylchrysene
Group 3: Not classifiable as to its carcinogenicity to humans
Volume Sup 7: Overall Evaluations of Carcinogenicity: An Updating of IARC Monographs Volumes 1 to 42, 1987; 440 pages; ISBN 92-832-1411-0 (out of print)
2010
2005
Sicherheitsdaten
- wgk
- WGK 3
- risk_code
- 22-50
- hazard_code
- Xn
- safety_code
- 61
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites6-methylchrysene has known human metabolites that include 6-MeC-1,2-diol.
Anwendungen
Verwenden6-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.
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