HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-(Benzylamino)propionitril
β-(Benzylamino)propionitrile · 3-(BENZYLAMINO)PROPIONITRILE · b-(Benzylamino)propionitrile · 2-(Benzylamino)propionitrile · 3-(Benzylamino)propionitrile 97% · 3-(BENZYLAMINO)PROPIONITRILE, 97+% · N-(2-Cyanoethyl)benzenemethanamine · 3-[(Phenylmethyl)amino]propanenitrile
Identifikatoren & physikalische Daten
| CAS No. | 706-03-6 |
|---|---|
| Summenformel | C10H12N2 |
| Durchschnittliche Molmasse | 160,22 g/mol |
| Monoisotopische Masse | 160,10004838 g/mol |
| SMILES | N#CCCNCc1ccccc1 |
| InChIKey | MWTGBAURSCEGSL-UHFFFAOYSA-N |
| PubChem CID | 69719 |
| ChEMBL | CHEMBL4562701 |
| EC No. | 211-890-7 |
| DTXSID | DTXSID20220889 |
| Lokaler Name | 3-(Benzylamino)propionitril |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 150 |
| Schmelzpunkt | 70 °C |
| Siedepunkt | 276.13°C (rough estimate) |
| Dichte | 1.024 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.5308(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | Soluble in DMSO. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 7.29±0.19(Predicted) |
| Farbe | Clear Colorless |
| Wichte | 1.024 |
| InChI | 1S/C10H12N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2 |
| InChIKey | MWTGBAURSCEGSL-UHFFFAOYSA-N |
| SMILES | N#CCCNCc1ccccc1 |
| CAS Datenbank | 706-03-6 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): 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 44 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 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN3276 |
| Zollcode | 29269095 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
3-(BenzylaMino)propionitrile is used in the michael addition of primary and secondary amines to acrylonitrile catalyzed by lipases.