6-메틸크리센

6-Methylchrysene

HCID 15564CAS 1705-85-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc2c3ccccc3ccc2c2ccccc12
InChIKey: ASVDRLYVNFOSCI-UHFFFAOYSA-N
분자식: C19H14
평균 분자량: 242.3 g/mol
단동위원소 질량: 242.10955045

개요

6-Methylchrysene is a carbopolycyclic compound.

이름 및 식별자

우선 이름: 6-Methylchrysene
IUPAC: 6-methylchrysene
현지명: 6-메틸크리센
영어명: 6-Methylchrysene
분자식: C19H14
분자량: 242.31

이름 및 동의어

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

이름 더 보기

6-메틸크리센6-메틸크리센(6-METHYLCHRYSENE)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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 6
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 0
무거운 원자 수: 19
형식 전하: 0
복잡도: 320

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 161.5 °C · 161.5°C
끓는 점: 465.14 °C · 465.14°C (rough estimate)
밀도: 1.1011 · 1.1011 (estimate)
굴절률: 1.748 · 1.7480 (estimate)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태: 고체
색상: 황백색에서 연한 노란색
수용성: 65 ug/L · 65ug/L(27ºC)
Henry's Law Constant: 2.2 · 2.2×100 mol/(m3Pa) at 25℃, Parnis et al. (2015)
주요 응용: 일반 분석
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: 6 · 6-Methylchrysene (1705-85-7)

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (72.2%)

독성 정보

Carcinogen Classification · 5건

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

안전 데이터

wgk: WGK 3
risk_code: 22-50
hazard_code: Xn
safety_code: 61
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

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

응용 분야 · 1건

용도6-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.

공급사24 곳

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