HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Chlor-2-nitrobenzonitril
Alectinib Impurity 29 · 5-Chloro-2-cyanonitrobenzene · 2-NITRO-4-CHLOROBENZONITRILE · 4-CHLORO-2-NITROBENZONITRILE · 4-chloro-2-nitrobenzenitrile · Benzonitrile, 4-chloro-2-nitro- · N-(4-chlorophenyl)carbamic acid (propan-2-ylideneamino) ester
Identifikatoren & physikalische Daten
| CAS No. | 34662-32-3 |
|---|---|
| Summenformel | C7H3ClN2O2 |
| Durchschnittliche Molmasse | 182,56 g/mol |
| Monoisotopische Masse | 181,98830502 g/mol |
| SMILES | N#Cc1ccc(Cl)cc1[N+](=O)[O-] |
| InChIKey | OZKOAADVLVCNFO-UHFFFAOYSA-N |
| PubChem CID | 96924 |
| ChEMBL | CHEMBL51654 |
| EC No. | 252-133-0 |
| DTXSID | DTXSID90188220 |
| Lokaler Name | 4-Chlor-2-nitrobenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 69,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 229 |
| Schmelzpunkt | 99-101 |
| Siedepunkt | 313.5±27.0 °C(Predicted) |
| Dichte | 1.47±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Store at room temperature |
| Aggregatzustand | powder |
| Farbe | lemon |
| InChI | 1S/C7H3ClN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/h1-3H |
| InChIKey | OZKOAADVLVCNFO-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1cc(Cl)ccc1C#N |
| CAS Datenbank | 34662-32-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29269090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Harmful/Irritant |
| Sicherheitshinweise (S) | 26-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
4-Chloro-2-nitrobenzonitrile [34662-32-3], 1-chloro-4-cyano-3-nitrobenzene, Mr 182.57, mp 100 – 101℃, is obtained by the Sandmeyer reaction of 4-chloro-2-nitrobenzene diazonium salt with copper cyanide. Reduction of the nitro group with iron yields 2-amino-4-chlorobenzonitrile: the latter is an intermediate for the production of azo dyes.