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6-Nitro-2-toluonitril
6-NITRO-O-TOLUNITRILE · 6-nitro-2-toluonitrile · 2-Methyl-6-nitrobenzonitrile · Benzonitrile, 2-methyl-6-nitro- · 2-Methyl-6-nitrobenzonitrile>2-Methyl-6-nitrobenzonitrile 98% · 2-methyl-6-nitro-benzenecarbonitrile · 2-methyl-6-nitrobenzene-1-carbonitrile · 2-methyl-6-nitrobenzonitrile(SALTDATA: FREE)
Identifikatoren & physikalische Daten
| CAS No. | 1885-76-3 |
|---|---|
| Summenformel | C8H6N2O2 |
| Durchschnittliche Molmasse | 162,15 g/mol |
| Monoisotopische Masse | 162,04292743 g/mol |
| SMILES | Cc1cccc([N+](=O)[O-])c1C#N |
| InChIKey | BOTPDHNZLRJZOO-UHFFFAOYSA-N |
| PubChem CID | 74669 |
| EC No. | 217-553-0 |
| DTXSID | DTXSID90172205 |
| Lokaler Name | 6-Nitro-2-toluonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| 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 | 108-110 °C (lit.) |
| Siedepunkt | 326.2±30.0 °C(Predicted) |
| Dichte | 1.26±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| Farbe | Light orange to Yellow to Green |
| InChI | 1S/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H3 |
| InChIKey | BOTPDHNZLRJZOO-UHFFFAOYSA-N |
| SMILES | Cc1cccc(c1C#N)[N+]([O-])=O |
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 40 reports by companies from 3 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 |
| Zollcode | 2926907090 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Methyl-6-nitrobenzonitrile was used in the synthesis of 5-arylthiomethyl-2,4-diaminoquinazolines. It was also used as starting reagent in the microwave assisted synthesis of 8-amino-2-methyl-3,4-dihydroisoquinolin-1-one.