HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Chloro-5-nitrobenzonitrile
2-chlor-5-nitrobenzonitril · 2-chlor-5-nitrobenzonitrile · 4-Chloro-3-cyanonitrobenzene · 2-chloro-5-nitro-benzonitril · 2-CHLORO-5-NITROBENZONITRILE · 5-Nitro-2-chlorobenzonitrile · 2-Chloro-5-nitrobenzenenitrile · BENZONITRILE, 2-CHLORO-5-NITRO-
Identifikatoren & physikalische Daten
| CAS No. | 16588-02-6 |
|---|---|
| Summenformel | C7H3ClN2O2 |
| Durchschnittliche Molmasse | 182,56 g/mol |
| Monoisotopische Masse | 181,98830502 g/mol |
| SMILES | N#Cc1cc([N+](=O)[O-])ccc1Cl |
| InChIKey | ZGILLTVEEBNDOB-UHFFFAOYSA-N |
| PubChem CID | 85504 |
| ChEMBL | CHEMBL52706 |
| EC No. | 240-643-6 |
| DTXSID | DTXSID70937137 |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| 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 | 105-107 °C (lit.) |
| Siedepunkt | 122 °C / 0.6mmHg |
| Dichte | 1.6133 (rough estimate) |
| Brechungsindex | 1.5557 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| Farbe | White to Orange to Green |
| BRN | 1818642 |
| InChI | InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H |
| InChIKey | ZGILLTVEEBNDOB-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC([N+]([O-])=O)=CC=C1Cl |
| CAS Datenbank | 16588-02-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH312 (87%): Harmful in contact with skin [Warning Acute toxicity, dermal]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (87%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29269090 |
| RTECS-Nr. | DI3040000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Chloro-5-nitrobenzonitrile was used in online detection of rat glutathione S-transferase P1-specific inhibitors by high-resolution screening technology.