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2-Oxopropiononitril
ACETYL CYANIDE · 2-Oxopropanenitrile · Pyuvoitrile · PYRUVONITRILE · Pyruvocyanide · 1-Cyanoethanal · 1-Cyanoethanone · Oxypropionitrile
Identifikatoren & physikalische Daten
| CAS No. | 631-57-2 |
|---|---|
| Summenformel | C3H3NO |
| Durchschnittliche Molmasse | 69,06 g/mol |
| Monoisotopische Masse | 69,02146372 g/mol |
| SMILES | CC(=O)C#N |
| InChIKey | QLDHWVVRQCGZLE-UHFFFAOYSA-N |
| PubChem CID | 69430 |
| EC No. | 211-159-2 |
| DTXSID | DTXSID10212430 |
| Lokaler Name | 2-Oxopropiononitril |
Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 5 |
| Formalladung | 0 |
| Komplexität | 86,3 |
| Stoffklassen | Nitrogen Compounds -> Nitriles |
| SpringerMaterials Properties | Schoenflies notation |
| Physical Description | Yellow liquid[Sigma-Aldrich MSDS] |
| Siedepunkt | 92-93 °C(lit.) |
| Dichte | 0.974 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.376(lit.) |
| Flammpunkt | 58 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Soluble in ether and acetonitrile. |
| Aggregatzustand | Liquid |
| Farbe | Colorless to brown |
| BRN | 1737633 |
| InChI | 1S/C3H3NO/c1-3(5)2-4/h1H3 |
| InChIKey | QLDHWVVRQCGZLE-UHFFFAOYSA-N |
| SMILES | CC(=O)C#N |
| CAS Datenbank | 631-57-2 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P316, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Propanenitrile, 2-oxo-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Gefahrenübersicht | Contains 5-10% mesitylene (CAS# 108-67-8)A skin and respiratory tract irritantToxic by ingestion and inhalation[Sigma-Aldrich MSDS] See 3-Bromopropionitrile and Propionitrile. |
| Hazard Classes and Categories | Flam. Liq. 2 (100%) |
| Unerwünschte Wirkungen | Other Poison - Chemical Asphyxiant |
| F | 8-10-13 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3273 3/PG 2 |
| R-Sätze (R) | 11-23/25-51/53-37/38 |
| Gefahrensymbole | F,T,N |
| Sicherheitshinweise (S) | 45-61-36/37-16 |
| Gefahrenklasse | 3.1Acute Tox. 3 InhalationAcute Tox. 3 OralAquatic Chronic 3Flam. Liq. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Beschreibung
Pyruvonitrile is a versatile electrophile useful for selective acylation, cyanohydrin synthesis, and cycloaddition reactions.
Verwenden
Pyruvonitrile was used in the synthesis of cuprate-carbonyl π-complexes by reaction with Me2CuLi in THF.