HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
6-Methoxy-1H-indole-3-carboxaldehyde
ZERO/005142 · BAS 10142242 · MLS000559710 · SMR000178705 · ZINC00489118 · AKOS JY2083124 · TIMTEC-BB SBB005312 · 3-Formyl-6-methoxy-1H-indole
Identifikatoren & physikalische Daten
| CAS No. | 70555-46-3 |
|---|---|
| Summenformel | C10H9NO2 |
| Durchschnittliche Molmasse | 175,18 g/mol |
| Monoisotopische Masse | 175,06332853 g/mol |
| SMILES | COc1ccc2c(C=O)c[nH]c2c1 |
| InChIKey | JTEFJNIWWXTBMP-UHFFFAOYSA-N |
| PubChem CID | 907214 |
| ChEMBL | CHEMBL1378011 |
| EC No. | 690-812-7 |
| DTXSID | DTXSID00358639 |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 195 |
| Schmelzpunkt | 185 °C |
| Siedepunkt | 375.2±22.0 °C(Predicted) |
| Dichte | 1.273±0.06 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| pKa (Säurekonstante) | 15.73±0.30(Predicted) |
| Aggregatzustand | Solid |
| InChI | InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3 |
| InChIKey | JTEFJNIWWXTBMP-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC(OC)=C2)C(C=O)=C1 |
| CAS Datenbank | 70555-46-3(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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Zollcode | 2933998090 |
| R-Sätze (R) | 22-36 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
6-Methoxy-1H-indole-3-carbaldehyde, is a building block used in various chemical synthesis.