HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 83230Erstellt: 27. Oktober 2026
4-(Methylthio)benzoesaeure
MTBA · SKL120 · RARECHEM AL BO 1264 · 4-(METHYLTHIO)BENZOI · P-(METHYLTHIO)BENZOIC ACID · 4-(METHYLTHIO)BENZOIC ACID · 4-(METHYTHIO)-BENZOIC ACID · 4-(methyl thio) benzoiacid
https://huagongshe.com/de/chemical/83230
Identifikatoren & physikalische Daten
| CAS No. | 13205-48-6 |
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| Summenformel | C8H8O2S |
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| Durchschnittliche Molmasse | 168,21 g/mol |
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| Monoisotopische Masse | 168,0245005 g/mol |
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| SMILES | CSc1ccc(C(=O)O)cc1 |
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| InChIKey | KWHCPERWLHBLOT-UHFFFAOYSA-N |
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| PubChem CID | 83230 |
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| ChEMBL | CHEMBL99816 |
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| EC No. | 236-171-5 |
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| DTXSID | DTXSID80157324 |
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| Lokaler Name | 4-(Methylthio)benzoesaeure |
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Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
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| Polarare Oberfläche (TPSA) | 62,6 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 11 |
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| Formalladung | 0 |
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| Komplexität | 139 |
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| LogP (Verteilungskoeffizient) | 2.74 |
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| Schmelzpunkt | 192-196 °C(lit.) |
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| Siedepunkt | 319.0±25.0 °C(Predicted) |
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| Dichte | 1.28±0.1 g/cm3(Predicted) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Aggregatzustand | powder to crystal |
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| pKa (Säurekonstante) | 4.28±0.10(Predicted) |
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| Farbe | White to Light yellow |
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| BRN | 2082809 |
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| InChI | InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) |
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| InChIKey | KWHCPERWLHBLOT-UHFFFAOYSA-N |
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| SMILES | C(O)(=O)C1=CC=C(SC)C=C1 |
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| LogP (Verteilungskoeffizient) | 2.740 |
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| CAS Datenbank | 13205-48-6(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (16.7%): 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 6 reports by companies from 3 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 (16.7%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29309090 |
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| R-Sätze (R) | 36/37/38-22 |
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| Gefahrensymbole | Xn |
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| Sicherheitshinweise (S) | 22-24/25-37/39-26 |
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| Lagerklasse | 11 - Combustible Solids |
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