HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Pyridylacetonitril
3-PYRIDINEACETONITRILE · PYRIDINE-3-ACETONITRILE · NSC 83226 · 3-PYRIDYLACETONITRILE · 3-Pyridinylacetonitrile · 3-(CYANOMETHYL)PYRIDINE · 3-PYRIDYLMETHYL CYANIDE · 2-(3-pyridyl)acetonitrile
Identifikatoren & physikalische Daten
| CAS No. | 6443-85-2 |
|---|---|
| Summenformel | C7H6N2 |
| Durchschnittliche Molmasse | 118,14 g/mol |
| Monoisotopische Masse | 118,05309819 g/mol |
| SMILES | N#CCc1cccnc1 |
| InChIKey | OIPHWUPMXHQWLR-UHFFFAOYSA-N |
| PubChem CID | 80923 |
| EC No. | 229-241-1 |
| DTXSID | DTXSID10884313 |
| Lokaler Name | 3-Pyridylacetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 36,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 122 |
| Schmelzpunkt | 99-100 °C |
| Siedepunkt | 101-109 °C/1.5 mmHg (lit.) |
| Dichte | 1.108 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.529(lit.) |
| Flammpunkt | 209 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 4.17±0.10(Predicted) |
| Farbe | very deep yellow |
| Löslichkeit | Soluble in alcohol, ether, ketone. Insoluble in water. |
| BRN | 111292 |
| InChI | InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2 |
| InChIKey | OIPHWUPMXHQWLR-UHFFFAOYSA-N |
| SMILES | C1=NC=CC=C1CC#N |
| CAS Datenbank | 6443-85-2(CAS DataBase Reference) |
| EPA chemische Informationen | 3-Pyridineacetonitrile (6443-85-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (10.9%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3276 |
| Zollcode | 29333990 |
| R-Sätze (R) | 36/38-36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
3-Pyridineacetonitrile is a reactant used in the preparation of 1,7-naphthyridine derivatives as phosphodiesterase-4 inhibitors.