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p-Toluenesulfonic acid monohydrate
PTSA · TOLUENE-4-SULFONIC ACID · TSOH.H2O · PTSA.H2O · PTX · 4-Methylbenzenesulfonic acid hydrate · TOLUENESULFONIC ACID MONOHYDRATE · p-Toluenesulfonic acid hydrate
Identifikatoren & physikalische Daten
| CAS No. | 6192-52-5 |
|---|---|
| Summenformel | C7H8O3S.H2O |
| Durchschnittliche Molmasse | 190,22 g/mol |
| Monoisotopische Masse | 190,0299798 g/mol |
| SMILES | Cc1ccc(S(=O)(=O)O)cc1.O |
| InChIKey | KJIFKLIQANRMOU-UHFFFAOYSA-N |
| PubChem CID | 521998 |
| ChEMBL | CHEMBL3183883 |
| EC No. | 612-715-0 |
| DTXSID | DTXSID5044316 |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 63,8 |
|---|---|
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 206 |
| Stoffklassen | Other Classes -> Benzenesulfonic Acid Derivatives |
| Schmelzpunkt | 107 °C96-99 °C(lit.) |
| Physical Description | White crystalline solid[Alfa Aesar MSDS] |
| Siedepunkt | 140°C 20mm |
| Dichte | 1,24 g/cm3 |
| Dampfdichte | 5.9 (vs air) |
| Brechungsindex | 1,382-1,384 |
| Flammpunkt | 180 °C |
| Lagerbedingungen | Store at +5°C to +30°C. |
| Löslichkeit | H2O: 0.1 g/mL, clearsoluble |
| Aggregatzustand | Solid |
| Farbe | White to pink |
| pH | 1 (650g/l, H2O, 20℃)(anhydrous substance) |
| Merck | 14,9533 |
| BRN | 3568023 |
| Stabilität | Stable. Incompatible with strong oxidizing agents, strong bases, most common metals. Protect from moisture. |
| InChI | 1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)1H2 |
| InChIKey | KJIFKLIQANRMOU-UHFFFAOYSA-N |
| SMILES | [H]O[H].Cc1ccc(cc1)S(O)(=O)=O |
| CAS Datenbank | 6192-52-5(CAS DataBase Reference) |
| EPA chemische Informationen | Benzenesulfonic acid, 4-methyl-, monohydrate (6192-52-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (20.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, 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 924 reports by companies from 39 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
|---|---|
| Regulatorische Informationen | Chemical: Benzenesulfonic acid, 4-methyl-, monohydrateToluene-4-sulphonic acid, monohydrate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| Gefahrenübersicht | Causes skin burns and corneal damageCauses effects on transaminases in acute inhalation studies of ratsCauses somnolence and effects on food intake in oral lethal-dose studies of rats and mice[RTECS] Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungs[Alfa Aesar MSDS] See p-Toluenesulfonic acid. |
| Hazard Classes and Categories | Skin Corr. 1C (20.5%)Skin Irrit. 2 (100%)Acute Tox. 4 (100%) |
| Protective Action Criteria (PAC) | 4.2 [mg/m3]47 [mg/m3]280 [mg/m3] |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| F | 3 |
| Wassergefährdungsklasse (WGK) | - |
| TSCA-Inventar-Status | Yes |
| UN-Transportnummer | UN 2585 8/PG 3 |
| Zollcode | 29041000 |
| RTECS-Nr. | XT6300000 |
| R-Sätze (R) | 36/37/38-34-37 |
| Toxizität | LD50 orally in Rabbit: 2570 mg/kg |
| Gefahrensymbole | Xi,C |
| Sicherheitshinweise (S) | 26-37-45-36/37/39 |
| Gefahrenklasse | 8Eye Irrit. 2Met. Corr. 1Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
| Selbstentzündungstemperatur | 600 °C |
Anwendungen & Verwendung
Verwenden
p-Toluenesulfonic acid monohydrate is used as a catalyst in the synthesis of resveratrol, in oxane derivatives as an antimalarial agent, as substituted piperidine and unsymmetrical benzyl. It acts as a catalyst in the preparation of 1,3,5-trisubstituted pyrazoles derivatives, selenated ketene dithioacetals, triazoloquinazolinone and benzimidazoquinazolinone derivatives. It also serves as an intermediate in the esterification and in reductive amination reactions.