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Cyclohexancarbonitril
CYANOCYCLOHEXANE · cyclohexyl cyanide · TIMTEC-BB SBB008404 · hexahydrobenzonitril · HEXAHYDROBENZONITRILE · CYCLOHEXANECARBONTRILE · CYCLOHEXANECARBONITRILE · CYCLOHEXANECARBONTTRILE
Identifikatoren & physikalische Daten
| CAS No. | 766-05-2 |
|---|---|
| Summenformel | C7H11N |
| Durchschnittliche Molmasse | 109,17 g/mol |
| Monoisotopische Masse | 109,08914935 g/mol |
| SMILES | N#CC1CCCCC1 |
| InChIKey | VBWIZSYFQSOUFQ-UHFFFAOYSA-N |
| PubChem CID | 69834 |
| EC No. | 212-157-4 |
| DTXSID | DTXSID30227400 |
| Lokaler Name | Cyclohexancarbonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 103 |
| SpringerMaterials Properties | Schoenflies notation |
| Schmelzpunkt | 11 °C (lit.) |
| Siedepunkt | 75-76 °C/16 mmHg (lit.) |
| Dichte | 0.919 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.4505(lit.) |
| Flammpunkt | 149 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | liquid |
| Farbe | Colourless |
| Henry-Konstante | 7.3×10-1 mol/(m3Pa) at 25℃, Hilal et al. (2008) |
| InChI | 1S/C7H11N/c8-6-7-4-2-1-3-5-7/h7H,1-5H2 |
| InChIKey | VBWIZSYFQSOUFQ-UHFFFAOYSA-N |
| SMILES | N#CC1CCCCC1 |
| CAS Datenbank | 766-05-2(CAS DataBase Reference) |
| NIST chemische Informationen | Cyclohexanecarbonitrile(766-05-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301+H311 (12.2%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oralacute toxicity, dermal]P262, P264, P270, P273, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 13-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10777Cyclohexanecarbonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (98%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3276 6.1/PG 3 |
| Zollcode | 2926907090 |
| RTECS-Nr. | GU7280000 |
| R-Sätze (R) | 24/25-36/37/38-23/24/25 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 36/37-45-36/37/39-26-23 |
| Gefahrenklasse | 6.1Acute Tox. 3 Oral |
| Verpackungsgruppe | Ⅲ |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
Cyclohexanecarbonitrile was used as model substrate in rhodium-catalyzed direct ortho-arylation reactions of phenylazoles using arylboron reagents. It was used as probe in the synthesis of an asymmetric, C-magnesiated nitrile.