HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(Chlorsulfonyl)benzoesure
AKOS BB-9471 · ClSO2C6H4COOH · RARECHEM AL BO 0540 · 4-(CHLOROSULFONYL)BE · OTAVA-BB BB7020430958 · 4-(Chlorsulfonyl)benzoesure · (Chlorosulfonyl)benzoic Acid · 4-(chlorosulfonyl)-benzoicaci
Identifikatoren & physikalische Daten
| CAS No. | 10130-89-9 |
|---|---|
| Summenformel | C7H5ClO4S |
| Durchschnittliche Molmasse | 220,63 g/mol |
| Monoisotopische Masse | 219,95970732 g/mol |
| SMILES | O=C(O)c1ccc(S(=O)(=O)Cl)cc1 |
| InChIKey | PTCSSXYPZOFISK-UHFFFAOYSA-N |
| PubChem CID | 82385 |
| EC No. | 233-367-2 |
| DTXSID | DTXSID5064960 |
| Lokaler Name | 4-(Chlorsulfonyl)benzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 79,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 284 |
| Schmelzpunkt | 230 °C |
| Siedepunkt | 379.1±25.0 °C(Predicted) |
| Dichte | 1.5116 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | soluble in DMSO, MethanolReacts with water. |
| pKa (Säurekonstante) | 3.09±0.10(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Off-white to beige |
| InChI | 1S/C7H5ClO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) |
| InChIKey | PTCSSXYPZOFISK-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccc(cc1)S(Cl)(=O)=O |
| CAS Datenbank | 10130-89-9(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 4-(chlorosulfonyl)- (10130-89-9) |
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 47 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3261 |
| Zollcode | 29173990 |
| R-Sätze (R) | 34-29-22 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 8-45-36/37/39-26 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
4-(Chlorosulfonyl)benzoic acid was used in the preparation of polymer bound transfer hydrogenation catalyst and 4-(carboxymethyl-sulfamoyl)-benzoyladenosine. It was also used as a reagent in the sulfonation of γ-cyclodextrin.