HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Indol-3-carbaldehyd
1H-INDOLE-3-CARBALDEHYDE · 1h-indole-3-carboxaldehyde · 3-FORMYLINDOLE · INDOLE-3-ALDEHYDE · INDOLE-3-CARBALDEHYDE · INDOLE-3-CARBOXYALDEHYDE · 3-Indolecarboxaldehyde · NSC 269470
Identifikatoren & physikalische Daten
| CAS No. | 487-89-8 |
|---|---|
| Summenformel | C9-H7-N-O |
| Durchschnittliche Molmasse | 145,16 g/mol |
| Monoisotopische Masse | 145,05276384 g/mol |
| SMILES | O=Cc1c[nH]c2ccccc12 |
| InChIKey | OLNJUISKUQQNIM-UHFFFAOYSA-N |
| PubChem CID | 10256 |
| ChEMBL | CHEMBL147741 |
| ChEBI | CHEBI:28238 |
| EC No. | 207-665-8 |
| DTXSID | DTXSID5060069 |
| Lokaler Name | Indol-3-carbaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 32,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 158 |
| Stoffklassen | Nitrogen Compounds -> Indoles |
| SpringerMaterials Properties | Chemical shift |
| Pestizide | Biocide |
| LogP (Verteilungskoeffizient) | 1.68 |
| Schmelzpunkt | 197 - 199 °C193-198 °C(lit.) |
| Dampfdruck | 0.00043 [mmHg] |
| Physical Description | Tan powder[Alfa Aesar MSDS]Solid |
| Collision Cross Section | 125.38 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Siedepunkt | 264.27°C (rough estimate) |
| Dichte | 1.1555 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Flammpunkt | 240 °C |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)Insoluble in water. |
| pKa (Säurekonstante) | 15.50±0.30(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Off-white to beige-brown |
| BRN | 114117 |
| Stabilität | Hygroscopic |
| InChI | 1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H |
| InChIKey | OLNJUISKUQQNIM-UHFFFAOYSA-N |
| SMILES | O=Cc1c[nH]c2ccccc12 |
| LogP (Verteilungskoeffizient) | 1.680 |
| CAS Datenbank | 487-89-8(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Indole aldehyde(487-89-8) |
| EPA chemische Informationen | 1H-Indole-3-carboxaldehyde (487-89-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.9% (1 of 34) of reports.WarningH315 (97.1%): 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 34 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1H-Indole-3-carboxaldehyde: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes smooth muscle relaxation and changes in motor activity in intraperitoneal lethal-dose studies of mice (LDLo = 600 mg/kg)[RTECS] May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (97.1%) |
| Protective Action Criteria (PAC) | 2.6 [ppm]29 [ppm]170 [ppm] |
| F | 9-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29339990 |
| RTECS-Nr. | NL5993600 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant/Keep Cold |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
| Selbstentzündungstemperatur | >550 °C |
Anwendungen & Verwendung
Verwenden
Indole-3-carboxaldehyde is a biochemical used to prepare analogs of the indole phytoalexin cyclobrassinin with NR1R2 group. It was also used as the starting material for the synthesis of higher order indoles including isoindolo[2,1-a]indoles, aplysinopsins, and 4-substituted-tetrahydrobenz[cd]indoles.