1,8-디히드록시안트라퀴논
1,8-다이하이드록시안트라퀴논 · 1,8-디히드록시안트라퀴논 · 1,8-디히드록시-9,10-안트라센디온 · DANTRON · DANTHRON · CHRYSAZIN · 1,8-dihydroxyanthracene-9,10-dione · Antrapurol
식별자 및 물리적 특성
| CAS No. | 117-10-2 |
|---|---|
| 분자식 | C14H8O4 |
| 평균 분자량 | 240.21 g/mol |
| 단동위원소 질량 | 240.04225873 g/mol |
| SMILES | O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 |
| InChIKey | QBPFLULOKWLNNW-UHFFFAOYSA-N |
| PubChem CID | 2950 |
| ChEMBL | CHEMBL53418 |
| ChEBI | CHEBI:3682 |
| EC No. | 204-173-5 |
| DTXSID | DTXSID9020328 |
| 현지명 | 1,8-디히드록시안트라퀴논 |
화학 및 물리적 성질
| XLogP | 3.2 |
|---|---|
| 극성 표면적 | 74.6 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 18 |
| 형식 전하 | 0 |
| 복잡도 | 346 |
| 녹는점 | 191-193 °C (lit.) |
| 끓는 점 | 342.92°C (rough estimate) |
| 밀도 | 1.3032 (rough estimate) |
| 굴절률 | 1.5430 (estimate) |
| 인화점 | >200°C |
| 저장 조건 | Sealed in dry,2-8°C |
| 용해도 | very faint turbidity in hot Acetic acid |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 6.27±0.20(Predicted) |
| 색상 | 주황색 갈색 또는 갈색 |
| 용해도 | 불용성 |
| Merck | 14,2815 |
| BRN | 2054727 |
| 헨리 상수 | 1.8×105 mol/(m3Pa) at 25℃, HSDB (2015) |
| InChI | 1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H |
| InChIKey | QBPFLULOKWLNNW-UHFFFAOYSA-N |
| SMILES | Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 |
| LogP(분배 계수) | 4.570 (est) |
| NIST | 1,8-Dihydroxyanthraquinone(117-10-2) |
| EPA | Danthron (117-10-2) |
화학적 성질
orange-brown or brown powder
안전 및 규제
| 수질 위해 등급(WGK) | 1 |
|---|---|
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | CB6650000 |
| 운송 번호(UN) | 2811 |
| 독성 | LD50 orally in mice: <7 g/kg (Case) |
| 관세 코드 | 29146990 |
| 위험 문구(R) | 40 |
| 위험 표시 | Xn |
| 안전 문구(S) | 36/37-36-22 |
| 위험 등급 | IRRITANTCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 기존화학 물질 | 2014-2-98 |
| 저장 분류 | 11 - Combustible Solids |
| 유해 물질 데이터 | 117-10-2(Hazardous Substances Data) |
용도
개요
Danthron, a natural product, was originally extracted from the roots and rhizome of Polygonaceae plant, also called Da Huang in traditional Chinese herbal medicine. Now it is synthesized in many countries, such as Germany, India, Japan, Poland, the United Kingdom, and the United States. Danthron is reasonably anticipated to be a human carcinogen. Danthron is an anthraquinone that exists at room temperature as a red or orange crystalline powder.It is practically insoluble in water, but soluble in a variety of solvents (acetone, chloroform, diethyl ether, ethanol) and alkaline hydroxide solutions. The stability of danthron is generally good. It is stable under room temperatures and normal pressures.
용도
1,8-Dihydroxyanthraquinone can be used:To prepare an inclusion complex with β-cyclodextrin, applicable as a sensor in the estimation of Cu2+ions in an aqueous solution.As a starting material in the synthesis of 1,4,5,8-tetramethoxyanthracene.As an aromatic scavenger in the modification of lignin, which acts as a corrosion inhibitor for steel.
일반 설명
Orange crystalline powder. Almost odorless and tasteless.