6-Methylchrysene

HCID 15564

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1705-85-7
Standard SMILES: Cc1cc2c3ccccc3ccc2c2ccccc12
InChIKey: ASVDRLYVNFOSCI-UHFFFAOYSA-N
Molecular formula: C19H14
Average molar mass: 242.3 g/mol
Monoisotopic mass: 242.10955045

Overview

6-Methylchrysene is a carbopolycyclic compound.

Names & identifiers

Preferred name: 6-Methylchrysene
IUPAC: 6-methylchrysene
English name: 6-Methylchrysene
Molecular formula: C19H14
Molecular weight: 242.31

Names & synonyms

6-METHYLCHRYSENE1705-85-7Chrysene, 6-methyl-AJ0QU2286VDTXSID30748146-methylchrysene, 4(or 6)-methyl cpdRefChem:543978DTXCID6035449216-942-26-Methyl ChryseneMETHYLCHRYSENEC19H14

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 6
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 19
Formal charge: 0
Complexity: 320

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 161.5 °C · 161.5°C
Boiling point: 465.14 °C · 465.14°C (rough estimate)
Density: 1.1011 · 1.1011 (estimate)
refractive index: 1.748 · 1.7480 (estimate)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly, Heated)
form: Solid
color: Off-White to Pale Yellow
Water Solubility: 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
FDA UNII: 0 QU2286V · AJ0QU2286V
IARC: 3 · 3 (Vol. Sup 7, 92) 2010
EPA Substance Registry System: 6 · 6-Methylchrysene (1705-85-7)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302-H410
Precautionary statements: 264 · P264-P270-P273-P301+P312-P391-P501
Hazard Codes: Xn
Risk Statements: 22 · 22-50
Safety Statements: 61 · 61
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (72.2%)

Toxicology

Carcinogen Classification · 5 items

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

Safety data

wgk: WGK 3
risk_code: 22-50
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xn
safety_code: 61
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H410
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
Precautionary statements: P264-P270-P273-P301+P312-P391-P501

Chemistry & industry

Pharmacology

Metabolism/Metabolites6-methylchrysene has known human metabolites that include 6-MeC-1,2-diol.

Applications · 1 item

Uses6-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.