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(Phenylthio)acetonitril
2-(Phenylthio) · Phenylthioacetonitrile · cyanomethylphenylsulfide · (phenylthio)-acetonitril · Phenylthioacetonitrile,98% · 2-(PHENYLTHIO)ACETONITRILE · (Phenylthio)acetonitrile>Phenyl(cyanomethyl) sulfide · Phenylsulfanyl-acetonitrile
Identifikatoren & physikalische Daten
| CAS No. | 5219-61-4 |
|---|---|
| Summenformel | C8H7NS |
| Durchschnittliche Molmasse | 149,21 g/mol |
| Monoisotopische Masse | 149,02992022 g/mol |
| SMILES | N#CCSc1ccccc1 |
| InChIKey | QMJWPWCKRKHUNY-UHFFFAOYSA-N |
| PubChem CID | 78891 |
| EC No. | 226-013-3 |
| DTXSID | DTXSID10200216 |
| Lokaler Name | (Phenylthio)acetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 129 |
| SpringerMaterials Properties | Chemical shift |
| Siedepunkt | 146-147 °C14 mm Hg(lit.) |
| Dichte | 1.142 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.583(lit.) |
| Flammpunkt | 146-147°C/14mm |
| Lagerbedingungen | 2-8°C, stored under nitrogen |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Yellow to Green |
| Löslichkeit | Not miscible or difficult to mix in water. |
| BRN | 2042078 |
| CAS Datenbank | 5219-61-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Acetonitrile, (phenylthio)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (97.8%) |
| F | 13 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29309099 |
| RTECS-Nr. | AM1900000 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn,T |
| Sicherheitshinweise (S) | 23-24/25 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
Applications include, electron-deficient aromatics undergo vicarious nucleophilic substitution (VNS) reactions with the anion. Thus the molecule is equivalent to an acetonitrile anion synthon with thiophenate as the leaving group. For example, in the presence of solid NaOH in DMSO, nitrobenzene gives predominantly 4-nitrophenylacetonitrile, along with some of the 2-isomer.