HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 77670Erstellt: 27. Oktober 2026
p-(Methylsulfonyl)benzoesure
4-(METHYLSULFONYL)BENZOIC ACID · 4-Methylsulphonyl · 4-Mesylbenzoic acid · RARECHEM AL BO 1191 · 4-Methylsulphonylben · Etoricoxib Impurity 88 · 4-METHYLSULPHONYLBENZOIC ACID · 4-METHANESULFONYL-BENZOIC ACID
https://huagongshe.com/de/chemical/77670
Identifikatoren & physikalische Daten
| CAS No. | 4052-30-6 |
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| Summenformel | C8H8O4S |
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| Durchschnittliche Molmasse | 200,21 g/mol |
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| Monoisotopische Masse | 200,01432974 g/mol |
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| SMILES | CS(=O)(=O)c1ccc(C(=O)O)cc1 |
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| InChIKey | AJBWNNKDUMXZLM-UHFFFAOYSA-N |
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| PubChem CID | 77670 |
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| ChEMBL | CHEMBL99118 |
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| EC No. | 223-756-5 |
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| DTXSID | DTXSID90193531 |
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| Lokaler Name | p-(Methylsulfonyl)benzoesure |
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Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
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| Polarare Oberfläche (TPSA) | 79,8 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 13 |
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| Formalladung | 0 |
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| Komplexität | 280 |
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| Schmelzpunkt | 268-271 °C(lit.) |
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| Siedepunkt | 307.93°C (rough estimate) |
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| Dichte | 1.4787 (rough estimate) |
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| Brechungsindex | 1.5500 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Löslichkeit | slight |
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| pKa (Säurekonstante) | pK1:3.64 (25°C) |
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| Aggregatzustand | powder to crystal |
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| Farbe | White to Almost white |
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| InChI | 1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) |
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| InChIKey | AJBWNNKDUMXZLM-UHFFFAOYSA-N |
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| SMILES | CS(=O)(=O)c1ccc(cc1)C(O)=O |
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| CAS Datenbank | 4052-30-6(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (87.2%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29163100 |
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| R-Sätze (R) | 22 |
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| Gefahrensymbole | Xn,Xi |
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| hazard_note | Irritant |
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| Sicherheitshinweise (S) | 24/25-26 |
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| Lagerklasse | 11 - Combustible Solids |
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| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2 |
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