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Ethoxymethylenmalononitril
2-(ETHOXYMETHYLENE)MALONONITRILE · 2-(Ethoxymethylene)propanedinitrile · ononitriL · ETHOXYMETHYLENEMALONITRILE · (Ethoxymethylene)propanedinitrile · usafkf-10 · NSC 27792 · USAF KF-10
Identifikatoren & physikalische Daten
| CAS No. | 123-06-8 |
|---|---|
| Summenformel | C6H6N2O |
| Durchschnittliche Molmasse | 122,12 g/mol |
| Monoisotopische Masse | 122,04801281 g/mol |
| SMILES | CCOC=C(C#N)C#N |
| InChIKey | OEICGMPRFOJHKO-UHFFFAOYSA-N |
| PubChem CID | 67152 |
| EC No. | 204-597-0 |
| DTXSID | DTXSID3059551 |
| Lokaler Name | Ethoxymethylenmalononitril |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 56,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 182 |
| Schmelzpunkt | 64-66 °C(lit.) |
| Siedepunkt | 160 °C12 mm Hg(lit.) |
| Dichte | 1.2236 (rough estimate) |
| Brechungsindex | 1.4738 (estimate) |
| Flammpunkt | 155 °C |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | DMF, DMSO, Ethanol, Methanolinsoluble |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow |
| BRN | 1634241 |
| InChI | 1S/C6H6N2O/c1-2-9-5-6(3-7)4-8/h5H,2H2,1H3 |
| InChIKey | OEICGMPRFOJHKO-UHFFFAOYSA-N |
| SMILES | CCO\C=C(\C#N)C#N |
| CAS Datenbank | 123-06-8(CAS DataBase Reference) |
| NIST chemische Informationen | Propanedinitrile, (ethoxymethylene)-(123-06-8) |
| EPA chemische Informationen | Propanedinitrile, (ethoxymethylene)- (123-06-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (23.2%): Toxic if swallowed [Danger Acute toxicity, oral]P233, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P403, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 56 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (23.2%) |
| F | 21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3439 |
| Zollcode | 29269090 |
| RTECS-Nr. | OO3850000 |
| R-Sätze (R) | 22-42/43-23/24/25-43-20/21/22-R42/43-R23/24/25-R22 |
| Toxizität | mouse,LD50,intraperitoneal,50mg/kg (50mg/kg),National Technical Information Service. Vol. AD277-689, |
| Gefahrensymbole | Xn,T,Xi |
| Sicherheitshinweise (S) | 22-36/37-45-36/37/39-26-36-24/25-S45-S36/37/39-S26-S22 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralResp. Sens. 1Skin Sens. 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Chemical intermediate.
Herstellung & Synthese
synthetische
Triethyl orthoformate (67.3 mg, 0.454 mol) and malononitrile (20.0 mg,0.302 mol) were andded to acetic anhydride (77.2 gm, 0.75 moles) and the mixture was refluxed for 4-5 h at 110-140°C. The reaction was monitored by GC. After the reaction is complete, it is cooled to room temperature. Concentrated the mixture at 70°C at reduced pressure to yield crude solid product and the pure product (Ethoxymethylenemalononitrile) was obtained through purified either by vacuum distillation.