HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-(4-Methylphenyl)-3-oxopropanenitrile
AKOS BB-9546 · BUTTPARK 62\04-21 · TIMTEC-BB SBB005351 · P-TOLUOYLACETONITRILE · 4-TOLUOYLACETONITRILE · 4-Toluoylacetonitrile 97% · 4-Methylbenzoylacetonitrile · 3-OXO-3-P-TOLYLPROPIONITRILE
Identifikatoren & physikalische Daten
| CAS No. | 7391-28-8 |
|---|---|
| Summenformel | C10H9NO |
| Durchschnittliche Molmasse | 159,18 g/mol |
| Monoisotopische Masse | 159,06841391 g/mol |
| SMILES | Cc1ccc(C(=O)CC#N)cc1 |
| InChIKey | AIECDYDQPCANJK-UHFFFAOYSA-N |
| PubChem CID | 522513 |
| EC No. | 677-814-3 |
| DTXSID | DTXSID60334974 |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 205 |
| Schmelzpunkt | 105-108 °C (lit.) |
| Siedepunkt | 284.68°C (rough estimate) |
| Dichte | 1.1202 (rough estimate) |
| Brechungsindex | 1.6130 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 8.09±0.10(Predicted) |
| Aggregatzustand | Needle-Like Powder |
| Farbe | Light beige |
| BRN | 742923 |
| InChI | 1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3 |
| InChIKey | AIECDYDQPCANJK-UHFFFAOYSA-N |
| SMILES | Cc1ccc(cc1)C(=O)CC#N |
| CAS Datenbank | 7391-28-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]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%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29269095 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Toluoylacetonitrile (Tol-4) may be used to synthesize (nitrido)(nitrile-enolato) complex, trans-[Mo(N)(NCCHCOTol-4)(dppe)2], where dppe = Ph2PCH2CH2PPh2.