2-Anthraquinonecarboxylic acid

HCID 67030CAS 117-78-2

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: ASDLSKCKYGVMAI-UHFFFAOYSA-N
Summenformel: C15H8O4
Durchschnittliche Molmasse: 252,22 g/mol
Monoisotopische Masse: 252,04225874

Überblick

2-carboxyanthraquinone has been reported in Handroanthus impetiginosus with data available.

Namen und Bezeichner

Bevorzugter Name: 2-Anthraquinonecarboxylic acid
IUPAC: 9,10-dioxoanthracene-2-carboxylic acid
Englischer Name: ANTHRAQUINONE-2-CARBOXYLIC ACID
Summenformel: C15H8O4
Molmasse: 252.22

Namen und Synonyme

117-78-22-Anthraquinonecarboxylic acid9,10-Anthraquinone 2-carboxylic acid2-Carboxyl-9,10-anthraquinone2-Anthracenecarboxylic acid, 9,10-dihydro-9,10-dioxo-beta-Anthraquinonecarboxylic acid2-Anthroic acid, 9,10-dihydro-9,10-dioxo-NSC-50013WS64LL78MAQCA-9,10DTXSID70151659RefChem:548778

Weitere Namen anzeigen

10-Dihydro-9ANTHRAQUINONE-2-CARBOXYLATEANTRAQUINONE-2-CARBOXYLIC ACIDBETA-ANTHRAQUINONE CARBOXYLIC AIDAnthraquinone-2-carboxylic acid 98%Anthraquinone-2-carboxylic Acid >9,10-anthraquinone 2-carboxylic acid

DTXCID8074150204-207-9Anthraquinone-2-carboxylic acid9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid9,10-Dioxoanthracene-2-carboxylic acid2-Carboxyanthraquinone9,10-Dihydro-9,10-dioxo-2-anthracenecarboxylic acidC15H8O4

Datenbank-Bezeichner

CAS: 117-78-2
PubChem CID: 67030
DTXSID: DTXSID70151659
ChEMBL: CHEMBL455581
UNII: 3WS64LL78M
EC Number: 204-207-9
Nikkaji: J32.556B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 71,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 19
Formalladung: 0
Komplexität: 428

Physikochemische Eigenschaften

Schmelzpunkt: 287 · 287-289 °C (lit.)
Siedepunkt: 355.4 °C · 355.4°C (rough estimate)
Dichte: 1.469 · 1.469
Brechungsindex: 1.4872 · 1.4872 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in hot Acetic acid(almost transparency).
Aggregatzustand: powder to crystal
pka: 1 · pK1: 3.42 (20°C)
Farbe: White to Amber
Stabilität: Stable. Incompatible with strong oxidizing agents.
InChI: InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19)
InChIKey: ASDLSKCKYGVMAI-UHFFFAOYSA-N
SMILES: C1=C2C(C(=O)C3=C(C2=O)C=CC=C3)=CC=C1C(O)=O
CAS Datenbank: 117 · 117-78-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H341 (66.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 08-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24481

Hazard Classes and CategoriesMuta. 2 (66.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29183000
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenAnthraquinone 2-carboxylic acid (AQ) as a novel electron shuttling mediator and attached electron relay for HRP. Efficient method for the generation of hydrogen peroxide by aerobic photooxidation of 2-propanol using anthraquinone-2-carboxylic acid and molecular oxygen is investigated.