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3-Aminocrotononitril
(Z)-3-aMinobut-2-enenitrile · DIACETONITRILE · 3-Aminobut-2-enenitrile · 3-AMINOCROTONITRILE · 3-AMINO-2-BUTENENITRILE · DIONIL · 3-Aminocrotonic · 3-AMINOCROTONITRIL
Identifikatoren & physikalische Daten
| CAS No. | 1118-61-2 |
|---|---|
| Summenformel | C4H6N2 |
| Durchschnittliche Molmasse | 82,1 g/mol |
| Monoisotopische Masse | 82,05309819 g/mol |
| SMILES | CC(N)=CC#N |
| InChIKey | DELJOESCKJGFML-UHFFFAOYSA-N |
| PubChem CID | 70699 |
| EC No. | 214-266-2 |
| DTXSID | DTXSID3061508 |
| Lokaler Name | 3-Aminocrotononitril |
Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 104 |
| Stoffklassen | Nitrogen Compounds -> Nitriles |
| Physical Description | Slightly yellow flakes[MSDSonline] |
| Schmelzpunkt | 79-81°C |
| Siedepunkt | 120°C 4mm |
| Dichte | 0.952 |
| Brechungsindex | 1.4449 (estimate) |
| Flammpunkt | 154°C |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | 95% ethanol: soluble25mg/mL, clear, colorless to yellowVery soluble in water, soluble in ethanol. |
| pKa (Säurekonstante) | 3.88±0.70(Predicted) |
| Aggregatzustand | Flakes |
| Farbe | Yellow |
| BRN | 1719815 |
| InChI | 1S/C4H6N2/c1-4(6)2-3-5/h2H,6H2,1H3/b4-2+ |
| InChIKey | DELJOESCKJGFML-DUXPYHPUSA-N |
| SMILES | C\C(N)=C/C#N |
| LogP (Verteilungskoeffizient) | 0.005 (est) |
| CAS Datenbank | 1118-61-2(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Butenenitrile, 3-amino-(1118-61-2) |
| EPA chemische Informationen | 2-Butenenitrile, 3-amino- (1118-61-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (77.4%): Fatal if swallowed [Danger Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P272, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P333+P317, P337+P317, P361+P364, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 84 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | An irritantA lachrymatorHigh concentrations can cause serious injury to skin, eyes, mucous membranes, and upper respiratory tract[MSDSonline] See NITRILES. |
| Hazard Classes and Categories | Acute Tox. 2 (77.4%) |
| Unerwünschte Wirkungen | Other Poison - Chemical Asphyxiant |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3439 6.1/PG 3 |
| Zollcode | 29269090 |
| R-Sätze (R) | 22-20/21/22-43-24/25 |
| Gefahrensymbole | Xn,T |
| Sicherheitshinweise (S) | 22-24/25-29-36/37-45 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrenklasse | Acute Tox. 3 DermalAcute Tox. 4 OralSkin Sens. 1 |
Anwendungen & Verwendung
Verwenden
3-Aminocrotononitrile is used as intermediate for the syntheses of heterocycles (e.g. pyridines and pyrimidines) and for the production of polyurethane). It is used in the pharmaceutical (e.g. production of sulfsomizole) and dyestuff industries. Product Data Sheet