안트라플라빈

2,6-Dihydroxyanthraquinone

HCID 6776CAS 84-60-6

기본 정보

표준 SMILES: O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
InChIKey: APAJFZPFBHMFQR-UHFFFAOYSA-N
분자식: C14H8O4
평균 분자량: 240.21 g/mol
단동위원소 질량: 240.04225874

개요

Anthraflavic acid is a dihydroxyanthraquinone that is anthracene substituted by hydroxy groups at C-3 and C-7 and oxo groups at C-9 and C-10. It has a role as an antimutagen and a plant metabolite. It derives from a hydride of an anthracene.

이름 및 식별자

우선 이름: 2,6-Dihydroxyanthraquinone
IUPAC: 2,6-dihydroxyanthracene-9,10-dione
현지명: 안트라플라빈
영어명: 2,6-DIHYDROXYANTHRAQUINONE
분자식: C14H8O4
분자량: 240.21

이름 및 동의어

2,6-DihydroxyanthraquinoneAnthraflavic acid84-60-62,6-dihydroxyanthracene-9,10-dioneAnthraflavin9,10-Anthracenedione, 2,6-dihydroxy-NSC-335312,6-dihydroxy-9,10-anthraquinoneAnthraquinone, 2,6-dihydroxy-2,6-dihydroxy-9,10-anthracenedioneCHEBI:34250W83883330W

이름 더 보기

안트라플라빈2,6-dihydroxy-anthraquinon2,6-DHAQanthraflavicaciAnthraflaric acidAnthraflavic Acid >

RefChem:445580201-544-32,6-Dihydroxyanthra-9,10-quinoneAz-FAnthrafravic acid2,6-DIHYDROXY-ANTHRAQUINONEMFCD000012282,6-dihydroxy-9,10-dihydroanthracene-9,10-dione

데이터베이스 식별자

CAS: 84-60-6
PubChem CID: 6776
DTXSID: DTXSID6036546
ChEMBL: CHEMBL298398
ChEBI: CHEBI:34250
UNII: W83883330W
EC Number: 201-544-3
Nikkaji: J55.275E

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 18
형식 전하: 0
복잡도: 342

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 320 °C · >320 °C(lit.)
끓는 점: 342.92 °C · 342.92°C (rough estimate)
밀도: 1.3032 · 1.3032 (rough estimate)
굴절률: 1.543 · 1.5430 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 6.72 · 6.72±0.20(Predicted)
색상: Light yellow to Brown to Dark green
안정성: 안정적인. 강한 산화제와 호환되지 않습니다.
InChI: 1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H
InChIKey: APAJFZPFBHMFQR-UHFFFAOYSA-N
SMILES: Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1
LogP: 3.36 · 3.360 (est)
EPA: 9 · 9,10-Anthracenedione, 2,6-dihydroxy- (84-60-6)

화학적 성질

solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: 9,10-Anthracenedione, 2,6-dihydroxy-

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: CB6675000
HS 번호: 29146990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36/37
기존화학 물질: KE-10778
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information9,10-Anthracenedione, 2,6-dihydroxy-: ACTIVE

응용 분야 · 1건

용도Anthraflavic acid can be used as a starting material to synthesize tetrahydroxy tetrathiafulvalene (TTF) derivatives, which are used as redox-active building blocks in supramolecular and materials science. It is also utilized to prepare phosphanylidene anthra[2,1-b]furans by reacting with dialkyl acetylenedicarboxylates and triphenylphosphine.