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2-Hydroxycyclohepta-2,4,6-trienon
2-Hydroxycyclohepta-2,4,6-trien-1-one · Purpurocatechol · 2-hydroxytropone · 2-HYDROXY-2,4,6-CYCLOHEPTATRIENONE · 2-HYDROXY-2,4,6-CYCLOHEPTATRIEN-1-ONE · TropoL · SKL248 · TROPOLONE
Identifikatoren & physikalische Daten
| CAS No. | 533-75-5 |
|---|---|
| Summenformel | C7H6O2 |
| Durchschnittliche Molmasse | 122,12 g/mol |
| Monoisotopische Masse | 122,03677943 g/mol |
| SMILES | O=c1cccccc1O |
| InChIKey | MDYOLVRUBBJPFM-UHFFFAOYSA-N |
| PubChem CID | 10789 |
| ChEMBL | CHEMBL121188 |
| ChEBI | CHEBI:79966 |
| EC No. | 208-577-2 |
| DTXSID | DTXSID8049416 |
| Lokaler Name | 2-Hydroxycyclohepta-2,4,6-trienon |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 209 |
| Dampfdruck | 0.000679 [mmHg]3.4Pa at 25℃ |
| Physical Description | Colorless solid[Merck Index] Light yellow to cream hygroscopic solid[Acros Organics MSDS] |
| Kovats Retention Index | 2003 |
| Schmelzpunkt | 50-52 °C (lit.) |
| Siedepunkt | 80-84 °C/0.1 mmHg (lit.) |
| Dichte | 1.1483 (rough estimate) |
| Brechungsindex | 1.5286 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | 40.9g/l (experimental)Soluble in water. |
| pKa (Säurekonstante) | 6.7(at 25℃) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Off-white to cream-beige |
| BRN | 1904978 |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONING |
| InChI | 1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9) |
| InChIKey | MDYOLVRUBBJPFM-UHFFFAOYSA-N |
| SMILES | OC1=CC=CC=CC1=O |
| LogP (Verteilungskoeffizient) | 1.58 at 23℃ |
| CAS Datenbank | 533-75-5(CAS DataBase Reference) |
| NIST chemische Informationen | 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-(533-75-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 10% (2 of 20) of reports.DangerH314 (85%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H317 (85%): May cause an allergic skin reaction [Warning Sensitization, Skin]H318 (85%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H400 (85%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (85%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P260, P261, P264, P264+P265, P272, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 20 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 20 reports by companies.There are 2 notifications provided by 18 of 20 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 18-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24770Status: Active Update: 07-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/213612,4,6-Cycloheptatrien-1-one, 2-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes convulsions and rigidity (including catalepsy) in intraperitoneal lethal-dose studies of mice and rats[RTECS] May cause irritation[Acros Organics MSDS] |
| Hazard Classes and Categories | Skin Corr. 1B (85%)Skin Sens. 1B (85%) |
Anwendungen & Verwendung
Verwenden
Tropolone is a sensitive reagent for reducing sugars. A non-benzenoid aromatic compound, Reagent for the preparation of fused heterocycles and complexes of Ga(III) and In(III).