Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Methylanthraquinone
2-METHYLANTHRAQUINONE · TECTOQUINONE · 2-Methyl-9,10-anthraquinone · Tectochinon · 2-methylanthracene-9,10-dione · 2-Methyl-9,10-anthracenedione · 2-Methylanthra-9,10-quinone · 2-METHYL AQ
식별자 및 물리적 특성
| CAS No. | 84-54-8 |
|---|---|
| 분자식 | C15H10O2 |
| 평균 분자량 | 222.24 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 3.9 |
|---|---|
| 극성 표면적 | 34.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 17 |
| 형식 전하 | 0 |
| 복잡도 | 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] |
| 녹는점 | 170-173 °C (lit.) |
| 끓는 점 | 236-238 °C/10 mmHg (lit.) |
| 밀도 | 1.1404 (rough estimate) |
| 증기압 | 0Pa at 25℃ |
| 굴절률 | 1.6600 (estimate) |
| 인화점 | 209 °C |
| 저장 조건 | 2-8°C |
| 용해도 | Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc. |
| 물리적 상태 | powder to crystal |
| 색상 | Light orange to Yellow to Green |
| 용해도 | 물에 용해됨 1.234 mg/L @ 25°C. |
| Merck | 14,6021 |
| BRN | 2050523 |
| 헨리 상수 | 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(분배 계수) | 3.4 at 25℃ |
| NIST | 9,10-Anthracenedione, 2-methyl-(84-54-8) |
| EPA | 2-Methylanthraquinone (84-54-8) |
화학적 성질
YELLOW TO GREEN-YELLOW FINE POWDER
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 3077 9/PG 3 |
| 관세 코드 | 29146990 |
| 위험 문구(R) | 51/53 |
| 위험 표시 | Xi,N |
| 안전 문구(S) | 22-24/25-61 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
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.