HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-benzyl-1H-indole-3-carbaldehyde
NSC 95434 · ASISCHEM R41418 · AKOS BBS-00004798 · BUTTPARK 97\57-100 · TIMTEC-BB SBB003250 · OTAVA-BB BB7211740014 · 1-Benzyl-3-formylindole · 1-Benzyl-3-indolylaldehyde
Identifikatoren & physikalische Daten
| CAS No. | 10511-51-0 |
|---|---|
| Summenformel | C16H13NO |
| Durchschnittliche Molmasse | 235,28 g/mol |
| Monoisotopische Masse | 235,09971404 g/mol |
| SMILES | O=Cc1cn(Cc2ccccc2)c2ccccc12 |
| InChIKey | OXCITQLDOUGVRZ-UHFFFAOYSA-N |
| PubChem CID | 262104 |
| ChEMBL | CHEMBL1775116 |
| EC No. | 622-896-8 |
| DTXSID | DTXSID20294242 |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 22 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 285 |
| Schmelzpunkt | 106-108 °C(Solv: methanol (67-56-1)) |
| Siedepunkt | 439.8±28.0 °C(Predicted) |
| Dichte | 1.10±0.1 g/cm3(Predicted) |
| Lagerbedingungen | −20°C |
| Aggregatzustand | crystalline powder |
| Farbe | Yellow |
| InChI | 1S/C16H13NO/c18-12-14-11-17(10-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,11-12H,10H2 |
| InChIKey | OXCITQLDOUGVRZ-UHFFFAOYSA-N |
| SMILES | O=Cc1cn(Cc2ccccc2)c3ccccc13 |
| CAS Datenbank | 10511-51-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933998090 |
| R-Sätze (R) | 22-43 |
| Gefahrensymbole | Xn,C,Xi |
| Sicherheitshinweise (S) | 36/37 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralSkin Sens. 1 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
reactant in preparation of inhibitor of the C-terminal domain of RNA polymerase II 1 reactant in Nazarov type electrocyclization 2 reactant in preparation inhibitors of Bcl-2 family of proteins 3 reactant for Mannich type coupling with aldehydes and secondary amines.