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2,4,6-Trimethylphenylacetonitril
2-Mesitylacetonitrile · MESITYLACETONITRILE · Mesitylacetonitrile,98% · 2,4,6-TRIMETHYL BENZYL CYANIDE · 2,4,6-Trimethylbenzylcyanide,90% · 2,4,6-TRIMETHYLPHENYLACETONITRILE · 2,4,6-Trimethylbenzeneacetonitrile · 2-(2,4-dimethylphenyl)propanenitrile
Identifikatoren & physikalische Daten
| CAS No. | 34688-71-6 |
|---|---|
| Summenformel | C11H13N |
| Durchschnittliche Molmasse | 159,23 g/mol |
| Monoisotopische Masse | 159,10479942 g/mol |
| SMILES | Cc1cc(C)c(CC#N)c(C)c1 |
| InChIKey | SDKQOGSGNPGPRN-UHFFFAOYSA-N |
| PubChem CID | 520698 |
| EC No. | 252-151-9 |
| DTXSID | DTXSID20188238 |
| Lokaler Name | 2,4,6-Trimethylphenylacetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 176 |
| Schmelzpunkt | 76-80 °C(lit.) |
| Siedepunkt | 120 °C (1 mmHg) |
| Dichte | 1.0293 (rough estimate) |
| Brechungsindex | 1.5466 (estimate) |
| Flammpunkt | 120°C/1mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| BRN | 1942677 |
| InChI | 1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3 |
| InChIKey | SDKQOGSGNPGPRN-UHFFFAOYSA-N |
| SMILES | Cc1cc(C)c(CC#N)c(C)c1 |
| CAS Datenbank | 34688-71-6(CAS DataBase Reference) |
| NIST chemische Informationen | 2,4,6-Trimethylbenzyl cyanide(34688-71-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29269095 |
| R-Sätze (R) | 20/21/22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-26-36 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,4,6-Trimethylphenylacetonitrile (Mesitylacetonitrile) may be used in the preparation of 2,4,6-trimethyl-,9-phenethylamine hydrochloride. It may also be employed in the synthesis of the following compounds:ethyl mesitylacetateα-mesitylacetoacetonitrilemesitylacetoneβ-hydroxy-a-mesitylacrylonitrileα-mesitylpropionic acidα-mesityl-8-phenylpropionitrile