HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Anilinoacetonitril
anilinoacetonitrile · anilino-acetonitril · phenylglycinenitrile · 2-anilinoacetonitrile · 1-anilinoacetonitrile · Acetonitrile, anilino- · n-phenylglycinenitrile · n-(cyanomethyl)aniline
Identifikatoren & physikalische Daten
| CAS No. | 3009-97-0 |
|---|---|
| Summenformel | C8H8N2 |
| Durchschnittliche Molmasse | 132,16 g/mol |
| Monoisotopische Masse | 132,06874826 g/mol |
| SMILES | N#CCNc1ccccc1 |
| InChIKey | KAXCEFLQAYFJKV-UHFFFAOYSA-N |
| PubChem CID | 76372 |
| ChEMBL | CHEMBL1229843 |
| EC No. | 221-129-0 |
| DTXSID | DTXSID80184175 |
| Lokaler Name | Anilinoacetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 127 |
| Schmelzpunkt | 40 °C |
| Siedepunkt | 234.08°C (rough estimate) |
| Dichte | 1.1083 (rough estimate) |
| Brechungsindex | 1.6013 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Crystalline Low Melting Solid |
| pKa (Säurekonstante) | 1.28±0.50(Predicted) |
| Farbe | Yellow |
| InChI | 1S/C8H8N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,7H2 |
| InChIKey | KAXCEFLQAYFJKV-UHFFFAOYSA-N |
| SMILES | N#CCNc1ccccc1 |
| CAS Datenbank | 3009-97-0 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (99.1%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P264+P265, P270, P273, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 108 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | REACH registered substance: Anilinoacetonitrile (EC: 221-129-0) |
| Hazard Classes and Categories | Acute Tox. 3 (99.1%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 29269095 |
| R-Sätze (R) | 20/21/22-22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36/37 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrenklasse | Acute Tox. 3 OralEye Dam. 1 |
Anwendungen & Verwendung
Verwenden
N-Phenylglycinonitrile is a useful building block used in the preparation of purine derivatives with ability to inhibit protein kinases by competitive displacement of ATP.