HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Benzyloxyindole-3-acetic acid
NSC 68361 · 5-BzlO-IAA · TIMTEC-BB SBB003017 · RARECHEM AL BO 1284 · 5-Benzyloxy-3-indoleaceticacid · 5-Benzyloxyindole-3-acetic acid · 5-BENZYLOXYINDOLE-3-ACETIC ACID (5BOxIAA) · 2-[5-(benzyloxy)-1H-indol-3-yl]acetic acid
Identifikatoren & physikalische Daten
| CAS No. | 4382-53-0 |
|---|---|
| Summenformel | C17H15NO3 |
| Durchschnittliche Molmasse | 281,3 g/mol |
| Monoisotopische Masse | 281,10519334 g/mol |
| SMILES | O=C(O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12 |
| InChIKey | GKIOPUYLJUOZHJ-UHFFFAOYSA-N |
| PubChem CID | 96340 |
| ChEMBL | CHEMBL314108 |
| EC No. | 624-470-7 |
| DTXSID | DTXSID80195943 |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 354 |
| Schmelzpunkt | 147-149 °C(Solv: ethanol, 50% (64-17-5)) |
| Siedepunkt | 533.2±40.0 °C(Predicted) |
| Dichte | 1.314±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | crystalline |
| pKa (Säurekonstante) | 4.51±0.30(Predicted) |
| Farbe | off-white to tan |
| InChI | 1S/C17H15NO3/c19-17(20)8-13-10-18-16-7-6-14(9-15(13)16)21-11-12-4-2-1-3-5-12/h1-7,9-10,18H,8,11H2,(H,19,20) |
| InChIKey | GKIOPUYLJUOZHJ-UHFFFAOYSA-N |
| SMILES | OC(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12 |
| CAS Datenbank | 4382-53-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933998090 |
| R-Sätze (R) | 36/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
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