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2,6-Dimethylbenzonitril
2-CYANO-M-XYLENE · 2,6-DIMETHYLBENZONITRILE · 2,6-Dimethylbenzoniitrile · Benzonitrile, 2,6-dimethyl- · 2,6-Dimethylbenzonitrile,99% · Carbonitrile 2,6-dimethylphenoxy
Identifikatoren & physikalische Daten
| CAS No. | 6575-13-9 |
|---|---|
| Summenformel | C9H9N |
| Durchschnittliche Molmasse | 131,17 g/mol |
| Monoisotopische Masse | 131,07349929 g/mol |
| SMILES | Cc1cccc(C)c1C#N |
| InChIKey | QSACPWSIIRFHHR-UHFFFAOYSA-N |
| PubChem CID | 81057 |
| EC No. | 229-503-5 |
| DTXSID | DTXSID20215957 |
| Lokaler Name | 2,6-Dimethylbenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 143 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 88-91 °C |
| Siedepunkt | 93°C/10mmHg(lit.) |
| Dichte | 1.0111 (estimate) |
| Brechungsindex | 1.5250 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| Farbe | Beige |
| BRN | 1932523 |
| InChI | InChI=1S/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2H3 |
| InChIKey | QSACPWSIIRFHHR-UHFFFAOYSA-N |
| SMILES | C(#N)C1=C(C)C=CC=C1C |
| CAS Datenbank | 6575-13-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| UN-Transportnummer | 3439 |
| Zollcode | 29269095 |
| R-Sätze (R) | 20/21/22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 36/37/39-26 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
The presence of the cyano group imparts notable chemical reactivity, making 2,6-DIMETHYLBENZONITRILE useful in various organic synthesis applications, including the production of pharmaceuticals and agrochemicals.