HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Oxo-1-(4-sulfophenyl)-2-pyrazolin-3-carbonsC$ure
pyt · 1-(4-SULFOPHENYL)-3-CARBOXY-5-PYRAZOLONE · MPS1 · SPCP · 1-(4-Sulfophenyl)-5-pyrazolone-3-carboxylic acid · ESK · Epha1 · MPS1L1
Identifikatoren & physikalische Daten
| CAS No. | 118-47-8 |
|---|---|
| Summenformel | C10H8N2O6S |
| Durchschnittliche Molmasse | 284,25 g/mol |
| Monoisotopische Masse | 284,01030715 g/mol |
| SMILES | O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1 |
| InChIKey | TYCNXOAPQGVAQU-UHFFFAOYSA-N |
| PubChem CID | 67045 |
| ChEMBL | CHEMBL214303 |
| EC No. | 204-254-5 |
| DTXSID | DTXSID5041273 |
| Lokaler Name | 5-Oxo-1-(4-sulfophenyl)-2-pyrazolin-3-carbonsC$ure |
Chemische & physikalische Eigenschaften
| XLogP | -0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 133 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 527 |
| Collision Cross Section | 162.5 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2044684] |
| Siedepunkt | 536.5℃[at 101 325 Pa] |
| Dichte | 1.75±0.1 g/cm3(Predicted) |
| Lagerbedingungen | -20°C |
| pKa (Säurekonstante) | -2.65±0.20(Predicted) |
| Aggregatzustand | buffered aqueous glycerol solution |
| Löslichkeit | 272.6mg/L |
| Specific Activity | 16-22nmol/min·mg |
| InChIKey | TYCNXOAPQGVAQU-UHFFFAOYSA-N |
| LogP (Verteilungskoeffizient) | -1.83 |
| CAS Datenbank | 118-47-8(CAS DataBase Reference) |
| EPA chemische Informationen | 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)- (118-47-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 6.5% (10 of 154) of reports.WarningH319 (26%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 154 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-REACH registered substance: 5-oxo-1-(4-sulphophenyl)-2-pyrazoline-3-carboxylic acid (EC: 204-254-5)1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Eye Irrit. 2 (26%) |
| TSCA-Inventar-Status | TSCA listed |
Anwendungen & Verwendung
Verwenden
1-(4'-Sulfophenyl)-3-carboxy-5-pyrazolone is mainly used as an intermediate component in dyestuffs, pigments and pharmaceuticals for laboratory research and development and chemical production processes.