HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Indol-5-carbonitril
1H-INDOLE-5-CARBONITRILE · indoline-5-carbonitrile · 5-Cyanoindolecas · Indolecarbonitrile · INDOLE-5-CARBONITRILE · 5-Cyanoindole, 99% 1GR · 5-CI · 5-CYANOINDOLE
Identifikatoren & physikalische Daten
| CAS No. | 15861-24-2 |
|---|---|
| Summenformel | C9H6N2 |
| Durchschnittliche Molmasse | 142,16 g/mol |
| Monoisotopische Masse | 142,05309819 g/mol |
| SMILES | N#Cc1ccc2[nH]ccc2c1 |
| InChIKey | YHYLDEVWYOFIJK-UHFFFAOYSA-N |
| PubChem CID | 27513 |
| ChEMBL | CHEMBL294926 |
| EC No. | 239-986-4 |
| DTXSID | DTXSID40166477 |
| Lokaler Name | Indol-5-carbonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 39,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 191 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| Schmelzpunkt | 106-108 °C(lit.) |
| Siedepunkt | 249.72°C (rough estimate) |
| Dichte | 1.1777 (rough estimate) |
| Brechungsindex | 1.6211 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Chloroform, Hexane, MethanolSoluble in chloroform, hexane and methanol. Insoluble in water. |
| pKa (Säurekonstante) | 15.62±0.30(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to slightly yellow |
| BRN | 116738 |
| InChI | InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H |
| InChIKey | YHYLDEVWYOFIJK-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(C#N)C=C2)C=C1 |
| CAS Datenbank | 15861-24-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.WarningH302 (20.4%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (20.4%) |
| F | 8-10 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29339990 |
| RTECS-Nr. | NL5993120 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-22 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Inhibitor of enzyme.