HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Valeronitril
PENTANITRILE · Valeronitril · N-BUTYL CYANIDE · PENTANONITRILE · N-VALERONITRILE · PENTANE NITRILE · NITRILE C5 · zhnegwujin
Identifikatoren & physikalische Daten
| CAS No. | 110-59-8 |
|---|---|
| Summenformel | C5H9N |
| Durchschnittliche Molmasse | 83,13 g/mol |
| Monoisotopische Masse | 83,07349929 g/mol |
| SMILES | CCCCC#N |
| InChIKey | RFFFKMOABOFIDF-UHFFFAOYSA-N |
| PubChem CID | 8061 |
| ChEMBL | CHEMBL1503158 |
| ChEBI | CHEBI:192304 |
| EC No. | 203-781-8 |
| DTXSID | DTXSID3026275 |
| Lokaler Name | Valeronitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 57 |
| LogP (Verteilungskoeffizient) | 1.12 |
| Dichte | 0.8008 at 68 °F (NTP, 1992) - Less dense than waterwill float0.8008 @ 20°C0.795 g/mL at 25 °C(lit.) |
| Löslichkeit | 1 to 5 mg/mL at 72.5 °F (NTP, 1992)10.0g/l0.1-0.5 g/100 mL at 22.5 ºC |
| Flammpunkt | 105 °F (NTP, 1992) |
| Siedepunkt | 282 to 286 °F at 760 mmHg (NTP, 1992)141.00 to 142.00 °C. @ 760.00 mm Hg141.3 °C @760 [mm Hg]139-141 °C(lit.) |
| Schmelzpunkt | -141 °F (NTP, 1992)-96.2 °C−96 °C(lit.) |
| Dampfdruck | 5 mmHg at 64.6 °F10 mmHg at 86 °F20 mmHg at 109.9 °F (NTP, 1992)7.3 [mmHg]7.0 hPa (20 °C) |
| Physical Description | Valeronitrile is a clear colorless to yellow liquid. (NTP, 1992)Clear colorless to yellow liquidSlightly soluble in water[CAMEO] |
| Kovats Retention Index | 737.27737.44737.79738.24738.84739.5740.32741.21742.19743.33744.5745.75747.03748.48749.97751.52753.12754.8755772.9777778.42692.9693.6736721782 |
| Brechungsindex | n20/D 1.397(lit.) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| Merck | 14,9905 |
| BRN | 1736706 |
| Henry-Konstante | 1.6×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Dielektrizitätskonstante | 17.4(21℃) |
| Stabilität | Stable. Incompatible with strong acids, strong bases, strong oxidizing agents, strong reducing agents. Flammable. |
| InChI | 1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 |
| InChIKey | RFFFKMOABOFIDF-UHFFFAOYSA-N |
| SMILES | CCCCC#N |
| LogP (Verteilungskoeffizient) | 1.120 |
| CAS Datenbank | 110-59-8(CAS DataBase Reference) |
| NIST chemische Informationen | Pentanenitrile(110-59-8) |
| EPA chemische Informationen | Valeronitrile (110-59-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (98.4%): Flammable liquid and vapor [Warning Flammable liquids]H301 (73.4%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (26.6%): Harmful if swallowed [Warning Acute toxicity, oral]P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P316, P301+P317, P303+P361+P353, P321, P330, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 64 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: PentanenitrileStatus: Active Update: 25-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5544Pentanonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| DOT-Kennzeichnung | Flammable Liquid Poison |
| Brandgefahren | This chemical is combustible. (NTP, 1992) |
| Gesundheitsgefahren | SYMPTOMS: Exposure to this compound may cause irritation.ACUTE/CHRONIC HAZARDS: This compound may be harmful by inhalation, ingestion or skin absorption. When heated to decomposition this compound may produce carbon monoxide, carbon dioxide and NOx. (NTP, 1992) |
| Gefahrenübersicht | An irritant[MSDSonline] May be harmful after ingestion, inhalation, or skin absorption[CAMEO] See NITRILES. |
| Reaktive Gruppe | Nitriles |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | Nitriles, such as VALERONITRILE, may polymerize in the presence of metals and some metal compounds. They are incompatible with acids |
Anwendungen & Verwendung
Verwenden
Valeronitrile is used as building block in organic synthesis. Product Data Sheet