化工社化工社 化学情報印刷レポート · 研究参考用
６－メチルクリセイン
６－メチルクリセイン · 6-メチルクリセン標準品 · ６メチルクリセイン · 6-メチルクリセン · 6‐メチルクリセン標準品 · 6-メチルクリセン, IN ACETONITRILE (10ΜG/ML) · 6-メチルクリセン, IN TOLUENE (200ΜG/ML) · 6-メチルクリセン, 50 µg/mL in Toluene
識別子と物理属性
| CAS No. | 1705-85-7 |
|---|---|
| 分子式 | C19H14 |
| 平均分子量 | 242.3 g/mol |
| 単同位体質量 | 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 |
| 現地名 | ６－メチルクリセイン |
化学・物理的性質
| XLogP | 6 |
|---|---|
| 極性表面積 | 0 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 0 |
| 回転可能結合数 | 0 |
| 重原子数 | 19 |
| 形式電荷 | 0 |
| 複雑度 | 320 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 融点 | 161.5°C |
| 沸点 | 465.14°C (rough estimate) |
| 密度 | 1.1011 (estimate) |
| 屈折率 | 1.7480 (estimate) |
| 貯蔵条件 | 2-8°C |
| 溶解度 | Chloroform (Slightly), Methanol (Slightly, Heated)65ug/L(27℃) |
| 外観・状態 | Solid |
| 色 | Off-White to Pale Yellow |
| ヘンリー定数 | 2.2×100 mol/(m3Pa) at 25℃, Parnis et al. (2015) |
| 主な用途 | 一般的な分析 |
| 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の化学物質情報 | 6-Methylchrysene (1705-85-7) |
安全性と法規制
| GHS 分類 | 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 |
| 水環境危害等級（WGK） | WGK 3 |
| 危険文句（R） | 22-50 |
| 危険表示 | Xn |
| 安全措置（S） | 61 |
| 危険等級 | Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
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.