HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Xanthen-9-on
9H-Xanthen-9-one · XANTHEN-9-ONE · Xantone · Xanthenone · 9-Xanthone · 9-XANTHENONE · E 6 · XANTHONE
Identifikatoren & physikalische Daten
| CAS No. | 90-47-1 |
|---|---|
| Summenformel | C13H8O2 |
| Durchschnittliche Molmasse | 196,2 g/mol |
| Monoisotopische Masse | 196,0524295 g/mol |
| SMILES | O=c1c2ccccc2oc2ccccc12 |
| InChIKey | JNELGWHKGNBSMD-UHFFFAOYSA-N |
| PubChem CID | 7020 |
| ChEMBL | CHEMBL186784 |
| ChEBI | CHEBI:37647 |
| EC No. | 201-997-7 |
| DTXSID | DTXSID6021795 |
| Lokaler Name | Xanthen-9-on |
Chemische & physikalische Eigenschaften
| XLogP | 3,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 237 |
| Stoffklassen | Other Classes -> Other Aromatic Compounds |
| Polymers | Polycyclic aromatic compound |
| SpringerMaterials Properties | Schoenflies notation |
| LogP (Verteilungskoeffizient) | 3.39 |
| Dampfdruck | 0.0000585 [mmHg] |
| Physical Description | Solid[Merck Index] Off-white powder[Alfa Aesar MSDS] |
| Collision Cross Section | 135.2 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID6021795]139.08 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 172-174 °C(lit.) |
| Siedepunkt | 349-350 °C730 mm Hg(lit.) |
| Dichte | 1.1607 (rough estimate) |
| Brechungsindex | 1.6000 (estimate) |
| Flammpunkt | 350-351°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly, Heated)It is Soluble in water (partly), chloroform, hot Toluene, ether (slightly), and hot alcohol. |
| Aggregatzustand | Solid |
| Farbe | White to Light Purple |
| Merck | 14,10062 |
| BRN | 140443 |
| Stabilität | Stable. Incompatible with strong oxidizing agents. |
| InChI | 1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H |
| InChIKey | JNELGWHKGNBSMD-UHFFFAOYSA-N |
| SMILES | O=C1c2ccccc2Oc3ccccc13 |
| CAS Datenbank | 90-47-1(CAS DataBase Reference) |
| NIST chemische Informationen | Xanthone(90-47-1) |
| EPA chemische Informationen | 9H-Xanthen-9-one (90-47-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 9H-Xanthen-9-one9H-Xanthen-9-one: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Oral lethal-dose (rat) > 500 mg/kg[RTECS] An irritant[Alfa Aesar MSDS] See Fluorescein sodium and Thioxanthone. |
| Hazard Classes and Categories | Acute Tox. 3 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29329990 |
| RTECS-Nr. | ZD5711000 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 24/25-62-45 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Xanthone is a compound that has been shown to have a significant cytotoxicity against HL-60 cells and to inhibit the cyclase enzyme. It also inhibits the protein production of mcl-1, which is necessary for the development of cancer cells.
Verwenden
Xanthone is used predominantly as oxygenated polycyclic aromatic compounds, and as a vasorelaxant. It can be used as a fluorescent agent, as well as an intermediate in organic synthesis and chemical research.