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(2-Benzimidazolyl)-acetonitril
2-(1H-benzo[d]imidazol-2-yl)acetonitrile · 1h-benzimidazole-2-acetonitrile · 1H-benzimidazol-2-ylacetonitrile · AKOS BC-1506 · 96.0%(GC&AURORA KA-5429 · IFLAB-BB F0266-2601 · LABOTEST-BB LT00159463 · 2-kyanmethylbenzimidazol
Identifikatoren & physikalische Daten
| CAS No. | 4414-88-4 |
|---|---|
| Summenformel | C9H7N3 |
| Durchschnittliche Molmasse | 157,17 g/mol |
| Monoisotopische Masse | 157,06399722 g/mol |
| SMILES | N#CCc1nc2ccccc2[nH]1 |
| InChIKey | BWOVACANEIVHST-UHFFFAOYSA-N |
| PubChem CID | 20455 |
| EC No. | 224-574-9 |
| DTXSID | DTXSID5063445 |
| Lokaler Name | (2-Benzimidazolyl)-acetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 205 |
| Schmelzpunkt | 200-205 °C (dec.)(lit.) |
| Siedepunkt | 271.83°C (rough estimate) |
| Dichte | 1.2279 (rough estimate) |
| Brechungsindex | 1.5330 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 11.01±0.10(Predicted) |
| Farbe | White to Brown |
| Löslichkeit | Insoluble in water. |
| BRN | 128461 |
| Kosmetik-Inhaltsstoffe Funktionen | HAIR DYEING |
| InChI | 1S/C9H7N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12) |
| InChIKey | BWOVACANEIVHST-UHFFFAOYSA-N |
| SMILES | N#CCc1nc2ccccc2[nH]1 |
| CAS Datenbank | 4414-88-4(CAS DataBase Reference) |
| EPA chemische Informationen | 1H-Benzimidazole-2-acetonitrile (4414-88-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.8%): 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3276 |
| Zollcode | 29332900 |
| RTECS-Nr. | DD5650000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Toxizität | LD50 ivn-mus: 56 mg/kg CSLNX* NX#04148 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-37/39-24/25 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Benzimidazoleacetonitrile, is used as a pharmaceutical intermediate. It is also used as an intermediate in organic synthesis.