HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-tert-Butylbenzenesulfonamide
Bosentan Related CoMpound E · BUTTPARK 44\03-78 · Bosentan USP RC E · p-Tosylbenzylamine · Bosentan EP Impurity-E · Bosentan USP Impurity E · t-Butyl bezene sulfonamide · 4-t-Butylbenzenesulfonamide
Identifikatoren & physikalische Daten
| CAS No. | 6292-59-7 |
|---|---|
| Summenformel | C10H15NO2S |
| Durchschnittliche Molmasse | 213,3 g/mol |
| Monoisotopische Masse | 213,08234972 g/mol |
| SMILES | CC(C)(C)c1ccc(S(N)(=O)=O)cc1 |
| InChIKey | KYDZEZNYRFJCSA-UHFFFAOYSA-N |
| PubChem CID | 222872 |
| EC No. | 613-109-9 |
| DTXSID | DTXSID70278754 |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 68,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 276 |
| Schmelzpunkt | 136-138°C |
| Siedepunkt | 337.2±35.0 °C(Predicted) |
| Dichte | 1.152±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Sparingly) |
| pKa (Säurekonstante) | 10.22±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C10H15NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H2,11,12,13) |
| InChIKey | KYDZEZNYRFJCSA-UHFFFAOYSA-N |
| SMILES | [S](=O)(=O)(N)c1ccc(cc1)C(C)(C)C |
| CAS Datenbank | 6292-59-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 33.3% (3 of 9) of reports.DangerH302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (11.1%) |
| Zollcode | 29350090 |
| R-Sätze (R) | 20/21/22 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-tert-Butylbenzenesulfonamide is an intermediate as well as a degradation impurity of the endothelin receptor antagonist Bosentan (B675900).