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Pentamethylbenzolsulfonylchlorid
Pentamethylphenylsulfonyl chloride · Pentamethylbenzenesulfonyl chloride · PENTAMETHYLBENZENESULPHONYL CHLORIDE · Pentamethylbenzenesulfonyl chloride 97% · PENTAMETHYLBENZENESULFONYL CHLORIDE, 98+% · Pentamethylbenzenesulphonyl chloride, 98+% · 2,3,4,5,6-PentaMethylbenzenesulfonyl chloride · Benzenesulfonyl chloride, 2,3,4,5,6-pentamethyl-
Identifikatoren & physikalische Daten
| CAS No. | 52499-94-2 |
|---|---|
| Summenformel | C11H15ClO2S |
| Durchschnittliche Molmasse | 246,75 g/mol |
| Monoisotopische Masse | 246,0481286 g/mol |
| SMILES | Cc1c(C)c(C)c(S(=O)(=O)Cl)c(C)c1C |
| InChIKey | VDBXRBKVRRJRRW-UHFFFAOYSA-N |
| PubChem CID | 590180 |
| EC No. | 257-968-4 |
| DTXSID | DTXSID10200493 |
| Lokaler Name | Pentamethylbenzolsulfonylchlorid |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 304 |
| Schmelzpunkt | 81-85 °C(lit.) |
| Siedepunkt | 362.5±42.0 °C(Predicted) |
| Dichte | 1.189±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | crystalline solid |
| Farbe | Off white to dark grey |
| BRN | 2844881 |
| InChI | 1S/C11H15ClO2S/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3/h1-5H3 |
| InChIKey | VDBXRBKVRRJRRW-UHFFFAOYSA-N |
| SMILES | Cc1c(C)c(C)c(c(C)c1C)S(Cl)(=O)=O |
| CAS Datenbank | 52499-94-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 2930909899 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
Pentamethylbenzenesulfonyl chloride is used as a reactant in the preparation of benzosultam derivatives via chlorosulfonylation of benzene derivatives followed by azide substitution and cobalt-porphyrin-catalyzed amination/cyclization.