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α,α,α-Trifluor-p-toluolsulfonamid
4-(TRI · IFLAB-BB F1084-0062 · 4-(TRIFLUOROMETHYL)SULPHONAMIDE · 4-Trifluoromethylbenzenesulphomide · Α,Α,Α-Trifluorotoluene-4-Sulfonamide · 4-(TrifluoroMethyl)benzenesulfonaide · p-(trifluoromethyl)-benzenesulfonamid · 4-(TRIFLUOROMETHYL)BENZENESULFONAMIDE
Identifikatoren & physikalische Daten
| CAS No. | 830-43-3 |
|---|---|
| Summenformel | C7H6F3NO2S |
| Durchschnittliche Molmasse | 225,19 g/mol |
| Monoisotopische Masse | 225,00713409 g/mol |
| SMILES | NS(=O)(=O)c1ccc(C(F)(F)F)cc1 |
| InChIKey | TVHXQQJDMHKGGK-UHFFFAOYSA-N |
| PubChem CID | 70018 |
| ChEMBL | CHEMBL4094700 |
| EC No. | 212-596-1 |
| DTXSID | DTXSID50232117 |
| Lokaler Name | α,α,α-Trifluor-p-toluolsulfonamid |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 68,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 285 |
| Schmelzpunkt | 175-180 °C(lit.) |
| Siedepunkt | 304.8±52.0 °C(Predicted) |
| Dichte | 1.482±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 9.68±0.10(Predicted) |
| Farbe | White to Almost white |
| BRN | 2695323 |
| InChI | InChI=1S/C7H6F3NO2S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-4H,(H2,11,12,13) |
| InChIKey | TVHXQQJDMHKGGK-UHFFFAOYSA-N |
| SMILES | C1(S(N)(=O)=O)=CC=C(C(F)(F)F)C=C1 |
| CAS Datenbank | 830-43-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (37.5%): 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (37.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29350090 |
| RTECS-Nr. | DB3200000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-37-26 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-(Trifluoromethyl)benzenesulfonamide is commonly used as an intermediate in the synthesis of pharmaceuticals and agrochemicals.