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Toluol-2-sulfonsure
O-TOLUENESULFONIC ACID · toluene-2-sulphonic acid · Ortho toluene sulfonic acid · Sorafenib Impurity 47 · 2-Toluenesulfonic acid · 2-methylbenzenesulfonylacid · o-Toluenesulfonic acid (8CI) · o-methylbenzenesulfonic acid
Identifikatoren & physikalische Daten
| CAS No. | 88-20-0 |
|---|---|
| Summenformel | C7H8O3S |
| Durchschnittliche Molmasse | 172,2 g/mol |
| Monoisotopische Masse | 172,01941512 g/mol |
| SMILES | Cc1ccccc1S(=O)(=O)O |
| InChIKey | LBLYYCQCTBFVLH-UHFFFAOYSA-N |
| PubChem CID | 6925 |
| ChEMBL | CHEMBL3306053 |
| ChEBI | CHEBI:173491 |
| EC No. | 201-809-3 |
| DTXSID | DTXSID1045035 |
| Lokaler Name | Toluol-2-sulfonsure |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 214 |
| Physical Description | Liquid |
| Collision Cross Section | 131.7 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2044553] |
| Schmelzpunkt | 67.5°C |
| Siedepunkt | 272.52°C (rough estimate) |
| Dichte | 1.3692 (rough estimate) |
| Brechungsindex | 1.5151 (estimate) |
| Lagerbedingungen | Store at room temperature, keep dry and cool |
| pKa (Säurekonstante) | -0.53±0.15(Predicted) |
| Löslichkeit | 488.9g/L(32.5 ºC) |
| InChI | InChI=1S/C7H8O3S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H,8,9,10) |
| InChIKey | LBLYYCQCTBFVLH-UHFFFAOYSA-N |
| SMILES | C1(S(O)(=O)=O)=CC=CC=C1C |
| EPA chemische Informationen | Benzenesulfonic acid, 2-methyl- (88-20-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (95.3%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzenesulfonic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711) |
| Hazard Classes and Categories | Skin Irrit. 2 (95.3%) |
| TSCA-Inventar-Status | TSCA listed |
Anwendungen & Verwendung
Verwenden
Natural gas hydrate promotion capabilities of the hydrotope o-Toluenesulfonic Acid as an additive was investigated.