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5-Sulfosalicylsure
5-SULFOSALICYLIC ACID · 5-SULPHOSALICYLIC ACID · 5-Sulfosalicylic · SALICYLSULFONIC ACID · 2-Hydroxy-5-sulfo-benzoic acid · cp18121 · TIMTEC-BB SBB008927 · SULFOSALICYLIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 97-05-2 |
|---|---|
| Summenformel | C7H6O6S |
| Durchschnittliche Molmasse | 218,19 g/mol |
| Monoisotopische Masse | 217,98850891 g/mol |
| SMILES | O=C(O)c1cc(S(=O)(=O)O)ccc1O |
| InChIKey | YCPXWRQRBFJBPZ-UHFFFAOYSA-N |
| PubChem CID | 7322 |
| ChEMBL | CHEMBL2107580 |
| ChEBI | CHEBI:68555 |
| EC No. | 202-555-6 |
| DTXSID | DTXSID7059145 |
| Lokaler Name | 5-Sulfosalicylsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 120 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 316 |
| Stoffklassen | Other Classes -> Organic Acids |
| Schmelzpunkt | 120 °C120°C |
| Physical Description | Dihydrate: White solid[Merck Index] White odorless powder[Mallinckrodt Baker MSDS] |
| Siedepunkt | 328.86°C (rough estimate) |
| Dichte | 1.7563 (rough estimate) |
| Dampfdruck | 0.005Pa at 20℃ |
| Brechungsindex | 1.5300 (estimate) |
| pKa (Säurekonstante) | -0.62±0.50(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear |
| Löslichkeit | 987g/L at 20℃ |
| InChI | InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13) |
| InChIKey | YCPXWRQRBFJBPZ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(S(O)(=O)=O)=CC=C1O |
| LogP (Verteilungskoeffizient) | -2.13 at 20℃ |
| CAS Datenbank | 97-05-2(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 2-hydroxy-5-sulfo-(97-05-2) |
| EPA chemische Informationen | Benzoic acid, 2-hydroxy-5-sulfo- (97-05-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (96.4%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 2167 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2-hydroxy-5-sulfo-Status: Active Update: 13-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/22724Benzoic acid, 2-hydroxy-5-sulpho-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and mucous membrane irritant[Merck Index] An irritant[Mallinckrodt Baker MSDS] See Salicylic acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (96.4%) |
| Protective Action Criteria (PAC) | 5.6 [mg/m3]61 [mg/m3]370 [mg/m3] |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1760 |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
Sulfosalicylic Acid is a benzoic acid derivative with acetylcholinesterase inhibitory properties.