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2-Nitro-4-toluonitril
2-NITRO-P-TOLUNITRILE · 2-NITRO-P-TOLUONITRILE · 2-nitro-4-toluonitrile · 2-Nitro-p-tolunitrile>4-METHYL-2-NITROBENZONITRILE · Benzonitrile, 4-methyl-2-nitro- · 4-Methyl-2-nitrobenzonitrile,99% · 4-Methyl-2-nitrobenzonitrile ISO 9001：2015 REACH · 3-(4-chlorophenyl)-5-cyclohexyl-1,3,5-thiadiazinane-2-thione
Identifikatoren & physikalische Daten
| CAS No. | 26830-95-5 |
|---|---|
| Summenformel | C8H6N2O2 |
| Durchschnittliche Molmasse | 162,15 g/mol |
| Monoisotopische Masse | 162,04292743 g/mol |
| SMILES | Cc1ccc(C#N)c([N+](=O)[O-])c1 |
| InChIKey | QGBSLPHQCUIZKK-UHFFFAOYSA-N |
| PubChem CID | 96235 |
| EC No. | 248-019-5 |
| DTXSID | DTXSID40181322 |
| Lokaler Name | 2-Nitro-4-toluonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 69,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 225 |
| Schmelzpunkt | 97-99 °C(lit.) |
| Siedepunkt | 288.82°C (rough estimate) |
| Dichte | 1.3264 (rough estimate) |
| Brechungsindex | 1.5770 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in methanol. |
| Aggregatzustand | Solid |
| Farbe | White Crystalline |
| InChI | 1S/C8H6N2O2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,1H3 |
| InChIKey | QGBSLPHQCUIZKK-UHFFFAOYSA-N |
| SMILES | Cc1ccc(C#N)c(c1)[N+]([O-])=O |
| CAS Datenbank | 26830-95-5(CAS DataBase Reference) |
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 45 reports by companies from 5 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 |
| UN-Transportnummer | 3439 |
| Zollcode | 29269090 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 36-26 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Methyl-2-nitrobenzonitrile is used in the preparation of 4-cyano-3-nitrobenzyl bromide.