Grundinformationen
- Standard-SMILES
O=C1c2cccc(O)c2C(=O)c2c(O)cccc21- InChIKey
QBPFLULOKWLNNW-UHFFFAOYSA-N- Summenformel
- C14H8O4
- Durchschnittliche Molmasse
- 240,21 g/mol
- Monoisotopische Masse
- 240,04225873
Namen und Bezeichner
- Bevorzugter Name
- 1,8-Dihydroxyanthraquinone
- IUPAC
- 1,8-dihydroxyanthracene-9,10-dione
- Englischer Name
- 1,8-Dihydroxyanthraquinone
- Summenformel
- C14H8O4
- Molmasse
- 240.21
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
117-10-2- PubChem CID
- 2950
- DTXSID
DTXSID9020328- ChEMBL
CHEMBL53418- ChEBI
CHEBI:3682- UNII
- Z4XE6IBF3V
- EC Number
- 204-173-5
- Nikkaji
- J2.905J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,2
- Polarare Oberfläche (TPSA)
- 74,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 346
Physikochemische Eigenschaften
- Schmelzpunkt
- 191 · 191-193 °C (lit.)
- Siedepunkt
- 342.92 °C · 342.92°C (rough estimate)
- Dichte
- 1.3032 · 1.3032 (rough estimate)
- Brechungsindex
- 1.543 · 1.5430 (estimate)
- Flammpunkt
- 200 °C · >200°C
- storage temp.
- 2 · Sealed in dry,2-8°C
- Löslichkeit
- very faint turbidity in hot Acetic acid
- Aggregatzustand
- Powder
- pka
- 6.27 · 6.27±0.20(Predicted)
- Farbe
- Orange-brown or brown
- Wasserlöslichkeit
- insoluble
- Merck
- 14 · 14,2815
- BRN
- 2054727 · 2054727
- Henry's Law Constant
- 1.8 · 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
- 4.57 · 4.570 (est)
- CAS Datenbank
- 117 · 117-10-2(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · 1,8-Dihydroxyanthraquinone(117-10-2)
- EPA chemische Informationen
- Danthron (117-10-2)
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- 2811
- hs_code
- 29146990
- RTECS-Nr.
- CB6650000
- risk_code
- 40
- Toxizität
- LD50 orally in mice: <7 g/kg (Case)
- hazard_code
- Xn
- safety_code
- 36/37-36-22
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Giftige Stoffe Daten
- 117-10-2(Hazardous Substances Data)
- Hazard Classifications
- Carc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
BeschreibungDanthron, 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.
Verwenden1,8-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.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
Ergänzende Hinweise
DefinitionChEBI: 1,8-Dihydroxyanthraquinone is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8. It has a role as an apoptosis inducer and a plant metabolite.
Zugehörige Reaktionen
Verknüpfte Notizen
Wird geladen…