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1,5,6,7-Tetrahydro-4H-indol-4-one
4,5,6,7-Tetrahydro-4-oxoindole · 6,7-dihydro-1H-indol-4(5H)-one · NSC 131681 · Tetrahydroindolone · 4-0xo-4,5,6,7-tetr · 1,5,6,7-Tetrahydro-4H< · 6,7-Dihydroindol-4(5H)-one · 4,5,6,7-Tetrahydro-4-indolone
Identifikatoren & physikalische Daten
| CAS No. | 13754-86-4 |
|---|---|
| Summenformel | C8H9NO |
| Durchschnittliche Molmasse | 135,16 g/mol |
| Monoisotopische Masse | 135,06841391 g/mol |
| SMILES | O=C1CCCc2[nH]ccc21 |
| InChIKey | KASJZXHXXNEULX-UHFFFAOYSA-N |
| PubChem CID | 280229 |
| EC No. | 604-023-2 |
| DTXSID | DTXSID40299633 |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 32,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 155 |
| Schmelzpunkt | 188-190 °C (lit.) |
| Siedepunkt | 311℃ |
| Dichte | 1.216 |
| Flammpunkt | 150℃ |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 15.91±0.20(Predicted) |
| Farbe | White to Light yellow to Light orange |
| InChI | InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2 |
| InChIKey | KASJZXHXXNEULX-UHFFFAOYSA-N |
| SMILES | N1C2=C(C(=O)CCC2)C=C1 |
| CAS Datenbank | 13754-86-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2914390090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
1,5,6,7-Tetrahydro-4H-indol-4-one, is a versatile building block used for the synthesis of more complex pharmaceutical compounds. It can be used for the preparation of Psammopemmin A.