化工社化工社 化学情報印刷レポート · 研究参考用
2-メチルアントラキノン
2-メチルアントラキノン · テクトキノン · 2-メチル-9,10-アントラセンジオン · 2-メチル-9,10-アントラキノン · 2-メチルアントラセン-9,10-ジオン · 2メチルアントラキノン · 2-メチルアントラキノン(β-) · 2‐メチルアントラキノン
識別子と物理属性
| CAS No. | 84-54-8 |
|---|---|
| 分子式 | C15H10O2 |
| 平均分子量 | 222.24 g/mol |
| 単同位体質量 | 222.06807956 g/mol |
| SMILES | Cc1ccc2c(c1)C(=O)c1ccccc1C2=O |
| InChIKey | NJWGQARXZDRHCD-UHFFFAOYSA-N |
| PubChem CID | 6773 |
| ChEMBL | CHEMBL21745 |
| ChEBI | CHEBI:9427 |
| EC No. | 201-539-6 |
| DTXSID | DTXSID5041439 |
| 現地名 | 2-メチルアントラキノン |
化学・物理的性質
| XLogP | 3.9 |
|---|---|
| 極性表面積 | 34.1 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 17 |
| 形式電荷 | 0 |
| 複雑度 | 347 |
| Kovats Retention Index | 203520552092.1350.1352.7 |
| Collision Cross Section | 145.3 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID5041439] |
| 融点 | 170-173 °C (lit.) |
| 沸点 | 236-238 °C/10 mmHg (lit.) |
| 密度 | 1.1404 (rough estimate) |
| 蒸気圧 | 0Pa at 25℃ |
| 屈折率 | 1.6600 (estimate) |
| 引火点 | 209 °C |
| 貯蔵条件 | 2-8°C |
| 溶解度 | Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.水に可溶 1.234 mg/L @ 25°C. |
| 外観・状態 | powder to crystal |
| 色 | Light orange to Yellow to Green |
| Merck | 14,6021 |
| BRN | 2050523 |
| ヘンリー定数 | 2.4×102 mol/(m3Pa) at 25℃, Parnis et al. (2015) |
| InChI | 1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3 |
| InChIKey | NJWGQARXZDRHCD-UHFFFAOYSA-N |
| SMILES | Cc1ccc2C(=O)c3ccccc3C(=O)c2c1 |
| LogP（分配係数） | 3.4 at 25℃ |
| CAS データベース | 84-54-8(CAS DataBase Reference) |
| NISTの化学物質情報 | 9,10-Anthracenedione, 2-methyl-(84-54-8) |
| EPAの化学物質情報 | 2-Methylanthraquinone (84-54-8) |
化学的特性
YELLOW TO GREEN-YELLOW FINE POWDER
安全性と法規制
| GHS 分類 | WarningH317 (28.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]H400 (71.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (71.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Chemical: 9,10-Anthracenedione, 2-methyl-Status: Active Update: 01-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/177579,10-Anthracenedione, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Sens. 1 (28.6%)Aquatic Acute 1 (71.4%)Aquatic Chronic 1 (71.4%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 3077 9/PG 3 |
| 税関コード | 29146990 |
| 危険文句（R） | 51/53 |
| 化審法 | (4)-687 |
| 危険表示 | Xi,N |
| hazard_note | Irritant |
| 安全措置（S） | 22-24/25-61 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
2-Methylanthraquinone is used as a pharmaceutical intermediate. It is used in smog dyes.2-Methylanthraquinone may be used in the preparation of potential bioreducible anthraquinone derivatives.
製法・合成法
純化方法
Crystallise the quinone from EtOH, then sublime it. It has max at 257, 275 and 330nm (EtOH). [Hersbery & Fieser J Am Chem Soc 63 2562 1941, Beilstein 7 H 809, 7 III 4104, 7 IV 2574.]