2,6-Dihydroxyanthraquinone (HCID 6776)

概要

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.

名称と識別子

優先名称: 2,6-Dihydroxyanthraquinone
IUPAC: 2,6-dihydroxyanthracene-9,10-dione
現地名: アントラフラビン酸
英語名: 2,6-DIHYDROXYANTHRAQUINONE
分子式: C14H8O4
分子量: 240.21

名称と別名

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

名称をさらに表示

アントラフラビン酸2,6-ジヒドロキシアントラキノンアントラフラビン2,6-ジヒドロキシ-9,10-アントラセンジオン2,6-ジヒドロキシ-9,10-アントラキノン2,6-ジヒドロキシアントラセン-9,10-ジオンアントラフラブ酸2,6-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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.2
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 18
形式電荷: 0
複雑度: 342

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 320 °C · >320 °C(lit.)
沸点: 342.92 °C · 342.92°C (rough estimate)
比重(密度): 1.3032 · 1.3032 (rough estimate)
屈折率: 1.543 · 1.5430 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Soluble in DMSO
外見: powder to crystal
酸解離定数(Pka): 6.72 · 6.72±0.20(Predicted)
色: Light yellow to Brown to Dark green
安定性: 安定。強力な酸化剤とは相容れない。
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)
CAS データベース: 84 · 84-60-6(CAS DataBase Reference)
EPAの化学物質情報: 9 · 9,10-Anthracenedione, 2,6-dihydroxy- (84-60-6)

化学的性質

化学的特性solid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: CB6675000
hs_code: 29146990
risk_code: 36/37/38
化審法: (4)-704
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36/37
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

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

応用分野 · 1 件

使用Anthraflavic 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.