HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Nitrobenzonitril
O-NITROBENZONITRILE · 2-nitro-benzonitril · 2-CYANONITROBENZENE · 2-NITROBENZONITRILE · o-nitro-benzonitril · o-Cyanonitrobenzene · Benzonitrile,2-nitro- · Benzonitrile, o-nitro-
Identifikatoren & physikalische Daten
| CAS No. | 612-24-8 |
|---|---|
| Summenformel | C7H4N2O2 |
| Durchschnittliche Molmasse | 148,12 g/mol |
| Monoisotopische Masse | 148,02727738 g/mol |
| SMILES | N#Cc1ccccc1[N+](=O)[O-] |
| InChIKey | SWBDKCMOLSUXRH-UHFFFAOYSA-N |
| PubChem CID | 11922 |
| EC No. | 210-301-0 |
| DTXSID | DTXSID80210100 |
| Lokaler Name | 2-Nitrobenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 69,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 200 |
| Schmelzpunkt | 107-109 °C (lit.) 108-110 °C |
| Siedepunkt | 165 °C (16 mmHg) |
| Dichte | 1.4015 (rough estimate) |
| Brechungsindex | 1.5300 (estimate) |
| Flammpunkt | 165°C/16mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| Farbe | Yellow |
| Löslichkeit | Insoluble in water. |
| BRN | 638987 |
| InChI | InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H |
| InChIKey | SWBDKCMOLSUXRH-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=CC=C1[N+]([O-])=O |
| CAS Datenbank | 612-24-8(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Nitrobenzoic acid nitrile(612-24-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]H332 (88.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, 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.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (88.9%)Acute Tox. 3 (11.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29269090 |
| RTECS-Nr. | DI4903000 |
| R-Sätze (R) | 20/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25-36-26 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
ET catalysis of Au25 in intramolecular cascade reaction of 2-nitrobenzonitrile, from which 2-amniobenzamide (a precursor of significant pharmaceuticals20,21) is produced with high yield. fluorodenitration of 2-nitrobenzonitrile with Rb18F in DMSO gave an 85% yield of the 18F-labelled benzonitrile after only 20 minutes at 150°C.