HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Cyanobutanoic acid
4-Cyanobutanoic acid · 4-Cyanobutyric acid · 4-Cyanobutyricacid,95% · Butanoic acid, 4-cyano-
Identifikatoren & physikalische Daten
| CAS No. | 39201-33-7 |
|---|---|
| Summenformel | C5H7NO2 |
| Durchschnittliche Molmasse | 113,11 g/mol |
| Monoisotopische Masse | 113,04767846 g/mol |
| SMILES | N#CCCCC(=O)O |
| InChIKey | YXBVMSQDRLXPQV-UHFFFAOYSA-N |
| PubChem CID | 38239 |
| EC No. | 845-192-4 |
| DTXSID | DTXSID40192453 |
Chemische & physikalische Eigenschaften
| XLogP | -0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 61,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 122 |
| Schmelzpunkt | 35 °C |
| Siedepunkt | 189.47°C (rough estimate) |
| Dichte | 1.141 |
| Brechungsindex | 1.4340 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 2.42(at 25℃) |
| Aggregatzustand | Solid |
| InChI | 1S/C5H7NO2/c6-4-2-1-3-5(7)8/h1-3H2,(H,7,8) |
| InChIKey | YXBVMSQDRLXPQV-UHFFFAOYSA-N |
| SMILES | OC(=O)CCCC#N |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (66.7%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2926907090 |
| Gefahrenklasse | 8Eye Irrit. 2 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Cyanobutanoic Acid is used in chemoenzymic production of lactams from aliphatic α,ω-dinitriles.