HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
α,o-Toluoldicarbonitril
2-CYANOBENZENEACETONITRILE · 2-(Cyanomethyl)benzonitrile · 2-CYANOBENZYL CYANIDE · o-Cyanobenzyl cyanide · A-CYANO-O-TOLUNITRILE · à-cyano-o-tolunitrile · α-cyano-o-tolunitrile · alpha,2-Dicyanotoluene
Identifikatoren & physikalische Daten
| CAS No. | 3759-28-2 |
|---|---|
| Summenformel | C9H6N2 |
| Durchschnittliche Molmasse | 142,16 g/mol |
| Monoisotopische Masse | 142,05309819 g/mol |
| SMILES | N#CCc1ccccc1C#N |
| InChIKey | GKHSEDFDYXZGCG-UHFFFAOYSA-N |
| PubChem CID | 77368 |
| ChEMBL | CHEMBL2334121 |
| EC No. | 223-167-3 |
| DTXSID | DTXSID80191026 |
| Lokaler Name | α,o-Toluoldicarbonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 47,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 214 |
| Schmelzpunkt | 76 °C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | Powder and/or Chunks |
| Farbe | Beige to brown |
| BRN | 1940497 |
| InChI | 1S/C9H6N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5H2 |
| InChIKey | GKHSEDFDYXZGCG-UHFFFAOYSA-N |
| SMILES | N#CCc1ccccc1C#N |
| CAS Datenbank | 3759-28-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.9%): 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29269090 |
| RTECS-Nr. | XV0930000 |
| R-Sätze (R) | 20/21/22 |
| Toxizität | mouse,LD,intraperitoneal,> 500mg/kg (500mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 5, Pg. 286, 1953. |
| Gefahrensymbole | Xn,T |
| hazard_note | Toxic |
| Sicherheitshinweise (S) | 26-27-28-36/37/39 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Cyanophenylacetonitrile may be used in the synthesis of 2, 5-diphenylpyrazine.