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3-Butennitril
but-3-enenitrile · ALLYL CYANIDE · Allylnitrile · VINYLACETONITRILE · tl350 · TL 350 · Allylkyanid · Allylcyanid
Identifikatoren & physikalische Daten
| CAS No. | 109-75-1 |
|---|---|
| Summenformel | C4H5N |
| Durchschnittliche Molmasse | 67,09 g/mol |
| Monoisotopische Masse | 67,04219916 g/mol |
| SMILES | C=CCC#N |
| InChIKey | SJNALLRHIVGIBI-UHFFFAOYSA-N |
| PubChem CID | 8009 |
| ChEBI | CHEBI:183063 |
| EC No. | 203-701-1 |
| DTXSID | DTXSID6021905 |
| Lokaler Name | 3-Butennitril |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 5 |
| Formalladung | 0 |
| Komplexität | 65 |
| Stoffklassen | Nitrogen Compounds -> Nitriles |
| SpringerMaterials Properties | Coriolis coupling |
| LogP (Verteilungskoeffizient) | 0.40 |
| Schmelzpunkt | -87 °C-87°C |
| Dampfdruck | 18.5 [mmHg] |
| Physical Description | Liquid with an odor like onions[Merck Index] |
| Siedepunkt | 116-121 °C(lit.) |
| Dichte | 0.834 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.406 |
| Flammpunkt | 75 °F |
| Lagerbedingungen | Store at +2°C to +8°C. |
| Löslichkeit | soluble in Chloroform, Ethyl AcetateNot miscible in water. |
| Aggregatzustand | Liquid |
| Wichte | 0.834 |
| Farbe | Colorless to pale brown |
| Geruch | onion odor |
| Merck | 14,290 |
| BRN | 605352 |
| Henry-Konstante | 2.0×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| InChI | 1S/C4H5N/c1-2-3-4-5/h2H,1,3H2 |
| InChIKey | SJNALLRHIVGIBI-UHFFFAOYSA-N |
| SMILES | C=CCC#N |
| CAS Datenbank | 109-75-1(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Butenenitrile(109-75-1) |
| EPA chemische Informationen | 3-Butenenitrile (109-75-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (49.5%): Flammable liquid and vapor [Warning Flammable liquids]P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P337+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 109 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 3-ButenenitrileStatus: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25392Allyl cyanide: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | An irritantCan be absorbed through skinEffects in high-dose animal studies include convulsions[MSDSonline] |
| Hazard Classes and Categories | Flam. Liq. 3 (49.5%) |
| Unerwünschte Wirkungen | Other Poison - Chemical Asphyxiant |
| Toxicity Data | LCLo (rat) = 500 ppm/4hr |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1992 3/PG 3 |
| Zollcode | 2926 90 70 |
| RTECS-Nr. | EM8050000 |
| R-Sätze (R) | 10-21-23/25-36/38 |
| Toxizität | LD50 orally in rats: 0.115 g/kg (Smyth) |
| Gefahrensymbole | T |
Anwendungen & Verwendung
Verwenden
Allyl cyanide is used as an anti-microbial. It is also used as pharmaceutical intermediates.
Herstellung & Synthese
synthetische
3-Butenenitrile is synthesized by the reaction of allyl bromide and cuprous cyanide.