HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Bromindol-3-carbaldehyd
5-BROMO-1H-INDOLE-3-CARBALDEHYDE · 5-BROMO-3-FORMYLINDOLE · 5-BROMO-1H-INDOLE-3-CARBOXALDEHYDE · SKL328 · TIMTEC-BB SBB010081 · 5-BROMOINDOLE-3-ALDEHYDE · 5-BROMO-3-FORMYL-1H-INDOLE · 5-bromoindole-3-carbaldehyde
Identifikatoren & physikalische Daten
| CAS No. | 877-03-2 |
|---|---|
| Summenformel | C9H6BrNO |
| Durchschnittliche Molmasse | 224,05 g/mol |
| Monoisotopische Masse | 222,96327591 g/mol |
| SMILES | O=Cc1c[nH]c2ccc(Br)cc12 |
| InChIKey | PEENKJZANBYXNB-UHFFFAOYSA-N |
| PubChem CID | 70137 |
| EC No. | 212-884-7 |
| DTXSID | DTXSID80236562 |
| Lokaler Name | 5-Bromindol-3-carbaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 32,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 185 |
| Schmelzpunkt | 204-207 °C (lit.) |
| Siedepunkt | 395.6±22.0 °C(Predicted) |
| Dichte | 1.727±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 14.54±0.30(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Beige to brown |
| BRN | 124725 |
| InChI | InChI=1S/C9H6BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H |
| InChIKey | PEENKJZANBYXNB-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(Br)C=C2)C(C=O)=C1 |
| CAS Datenbank | 877-03-2(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 46 reports by companies from 6 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 | 29339900 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Bromoindole-3-carboxaldehyde serves as a precursor for synthesizing substituted indole derivatives via N-alkylation with 1-bromohexane or 1-bromooctane in the presence of potassium carbonate[1]. The compound inhibits quorum-sensing-dependent virulence factors in Pseudomonas aeruginosa strains Pa01, Pa14, and ATCC 27853[2].