Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1,4-다이하이드록시안트라퀴논
1,4-다이하이드록시-9,10-안트라센다이온 · 1,4-다이하이드록시안트라퀴논 · 퀴니자린 · QUINIZARINE · QUINIZARIN · DSD ACID · Solvent Orange 86 · 1,4-dihydroxyanthracene-9,10-dione
식별자 및 물리적 특성
| CAS No. | 81-64-1 |
|---|---|
| 분자식 | C14H8O4 |
| 평균 분자량 | 240.21 g/mol |
| 단동위원소 질량 | 240.04225874 g/mol |
| SMILES | O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21 |
| InChIKey | GUEIZVNYDFNHJU-UHFFFAOYSA-N |
| PubChem CID | 6688 |
| ChEMBL | CHEMBL17594 |
| ChEBI | CHEBI:37487 |
| EC No. | 201-368-7 |
| DTXSID | DTXSID8044464 |
| 현지명 | 1,4-다이하이드록시안트라퀴논 |
화학 및 물리적 성질
| XLogP | 3.7 |
|---|---|
| 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 | 342 |
| 물질 분류 | Dyes -> Anthraquinone Dyes |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Color/Form | ORANGE CRYSTALS FROM ACETIC ACIDORANGE PLATES FROM ETHERDEEP RED NEEDLES FROM ALCOHOL, BENZENE, TOLUENE, XYLENEYELLOW RED LEAFLETS FROM ETHERRED CRYSTALS FROM TOLUENE, ACETIC ACID |
| 용해도 | MODERATELY SOL IN ALCOHOL WITH RED COLORSOL IN ETHER WITH BROWN COLOR & YELLOW FLUORESCENCESOL WITH VIOLET COLOR IN AQ ALKALIES & IN AMMONIA1 G SOL IN ABOUT 13 G OF BOILING GLACIAL ACETIC ACIDFor more Solubility (Complete) data for 1,4-DIHYDROXY-9,10-ANTHRACENEDIONE (6 total), please visit the HSDB record page.<1g/L |
| 인화점 | 222 °C |
| 녹는점 | 196 °C195-200 °C |
| 증기압 | 0.00000002 [mmHg]1 mm Hg ( 196.7 °C) |
| Physical Description | Dry PowderYellow-red, orange, or deep red solid[HSDB] Orange powder[MSDSonline] |
| Stability/Shelf Life | BLACK PPT WITH CO2SUBLIMES @ HIGH VACUUM |
| Collision Cross Section | 148.9 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID8044464] |
| Other Experimental Properties | UV: 1-545 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York) /1,5-Dihydroxyanthraquinone/ |
| 끓는 점 | 450 °C |
| 밀도 | 1.3032 (rough estimate) |
| 증기 밀도 | 8.3 (vs air) |
| 굴절률 | 1.5430 (estimate) |
| 저장 조건 | Store below +30°C. |
| pKa(산도 계수) | pK (18°) 9.51 |
| 물리적 상태 | 가루 |
| 색상 | 적갈색 |
| 용해도 | <1g/L(20℃) |
| Merck | 14,8064 |
| BRN | 1914036 |
| 헨리 상수 | 1.2×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| InChI | 1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H |
| InChIKey | GUEIZVNYDFNHJU-UHFFFAOYSA-N |
| SMILES | Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12 |
| LogP(분배 계수) | 4.2 at 25℃ |
| NIST | 9,10-Anthracenedione, 1,4-dihydroxy-(81-64-1) |
| EPA | Quinizarin (81-64-1) |
화학적 성질
orange to red-brown crystalline powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.3% (7 of 2238) of reports.WarningH315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2238 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Not Classified |
|---|---|
| 규제 정보 | Chemical: 9,10-Anthracenedione, 1,4-dihydroxy-9,10-Anthracenedione, 1,4-dihydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 9,10-Anthracenedione, 1,4-dihydroxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 14-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/203429,10-Anthracenedione, 1,4-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | A mutagen and irritantEffects in high-dose animal studies include changes in renal tubules and weight loss[RTECS] Emergency treatment: irritants[HSDB] An irritant[MSDSonline] |
| Hazard Classes and Categories | Skin Irrit. 2 (90.9%)Hazardous to the aquatic environment (Acute) - Category 1 |
| Non-Human Toxicity Excerpts | ACUTE TOXICITY OF 1,4-DIHYDROXYANTHRAQUINONE WAS TESTED IN ANIMALS & DID NOT SENSITIZE MANY, BUT PRODUCED A VERY SEVERE REACTION IN THOSE AFFECTED.1,4-DIHYDROXYANTHRAQUINONES DID NOT ALTER COLONIC WATER ABSORPTION BUT RESTRICTED SODIUM ABSORPTION & CAUSED AN APPARENT RELEASE OF POTASSIUM INTO THE LUMEN.IN VITRO STUDY INDICATED ANTHRAQUINONE DYES TO BE INHIBITORS OF MITOCHONDRIA ADENINE NUCLEOTIDE TRANSLOCATION & OXIDATIVE PHOSPHORYLATION. MOST OF THE DYES INHIBITED MITOCHONDRIAL (14)C-ADP UPTAKE IN A PARTIALLY COMPETITIVE-NONCOMPETITIVE MANNER.QUINIZARIN GLUCOSIDE TETRAACETATE WAS RENDERED MUTAGENIC TO SALMONELLA TYPHIMURIUM BY ENZYME EXTRACTS OF RAT CECAL BACTERIA (APPARENTLY BY AGLYCONE FORMATION). |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | CB6600000 |
| 운송 번호(UN) | UN 3077 9 / PGIII |
| 독성 | LD50 orally in Rabbit: > 5000 mg/kg |
| 관세 코드 | 2914 69 80 |
| 위험 문구(R) | 36/37/38-43-50/53 |
| 위험 표시 | Xi,N |
| 안전 문구(S) | 22-24/25-36/37-26-61-60 |
| 포장분류 | III |
| 기존화학 물질 | KE-10777 |
| 위험 등급 | Aquatic Acute 1Aquatic Chronic 1 |
| 저장 분류 | 13 - Non Combustible Solids |
| 유해 물질 데이터 | 81-64-1(Hazardous Substances Data) |
용도
용도
1,4-Dihydroxyanthraquinone, also known as quinizarin, is of great importance in manufacturing disperse, acid, and vat dyes.
일반 설명
1,4-Dihydroxyanthraquinone is an organic dye molecule with an aromatic structure. It is a derivative of anthraquinone bearing hydroxyl moieties. They may find uses in pharmacological, biochemical and dye industries. Anthraquinone dye are resistant to degradation.