Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
6-메틸크리센
6-메틸크리센 · 6-메틸크리센(6-METHYLCHRYSENE) · 6-methylquinone · 6-methyl-chrysen · 6-Methylchrysene · CHRYSENE,6-METHYL- · Trofinetide Impurity 15 · C20890000 6-Methylchrysene
식별자 및 물리적 특성
| CAS No. | 1705-85-7 |
|---|---|
| 분자식 | C19H14 |
| 평균 분자량 | 242.3 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 6-메틸크리센 |
화학 및 물리적 성질
| XLogP | 6 |
|---|---|
| 극성 표면적 | 0 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 0 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 19 |
| 형식 전하 | 0 |
| 복잡도 | 320 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 녹는점 | 161.5°C |
| 끓는 점 | 465.14°C (rough estimate) |
| 밀도 | 1.1011 (estimate) |
| 굴절률 | 1.7480 (estimate) |
| 저장 조건 | 2-8°C |
| 용해도 | 클로로포름(약간 용해됨), 메탄올(약간 용해됨, 가열) |
| 물리적 상태 | 고체 |
| 색상 | 황백색에서 연한 노란색 |
| 용해도 | 65ug/L(27ºC) |
| 헨리 상수 | 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-Methylchrysene (1705-85-7) |
안전 및 규제
| GHS 분류 | 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 |
| 수질 위해 등급(WGK) | WGK 3 |
| 위험 문구(R) | 22-50 |
| 위험 표시 | Xn |
| 안전 문구(S) | 61 |
| 위험 등급 | Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
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.