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p-Cyanbenzolsulfonamid
4-Cyanobenzenesulphonamide · BUTTPARK 48\11-02 · 4-CYANOBENZENE-1-S · 4-CYANOBENZENE-1-SUL · 4-Sulphamoylbenzonitrile · 4-CYANOBENZENESULFONAMIDE · p-cyano-benzenesulfonamid · p-cyanobenzenesulphonamide
Identifikatoren & physikalische Daten
| CAS No. | 3119-02-6 |
|---|---|
| Summenformel | C7H6N2O2S |
| Durchschnittliche Molmasse | 182,2 g/mol |
| Monoisotopische Masse | 182,01499843 g/mol |
| SMILES | N#Cc1ccc(S(N)(=O)=O)cc1 |
| InChIKey | UZECCNDOASGYNH-UHFFFAOYSA-N |
| PubChem CID | 76566 |
| ChEMBL | CHEMBL178209 |
| EC No. | 221-492-5 |
| DTXSID | DTXSID50185119 |
| Lokaler Name | p-Cyanbenzolsulfonamid |
Chemische & physikalische Eigenschaften
| XLogP | 0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 92,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 287 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 0.4 |
| Schmelzpunkt | 166 °C |
| Siedepunkt | 400.7±47.0 °C(Predicted) |
| Dichte | 1.3827 (rough estimate) |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 9.57±0.10(Predicted) |
| Aggregatzustand | solid |
| Farbe | Off-white |
| Löslichkeit | 1.111g/L(15 ºC) |
| InChI | 1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11) |
| InChIKey | UZECCNDOASGYNH-UHFFFAOYSA-N |
| SMILES | NS(=O)(=O)c1ccc(cc1)C#N |
| CAS Datenbank | 3119-02-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (85.7%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29350090 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 26-36/37/39-36/37 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Cyanobenzene-1-sulfonamide is a carbonic anhydrase inhibitor.