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HCID 74713Erstellt: 26. Oktober 2026
5-Methylthiophen-2-carbonsure
5-METHYLTHIOPHENE-2-CARBOXYLIC ACID · 2-Thiophenecarboxylic acid, 5-methyl- · AKOS B000091 · TIMTEC-BB SBB004146 · RARECHEM AL BE 0181 · 5-METHYL-2-THENOIC ACID · Rivaroxaban Impurity 51 · 2-Carboxy-5-methylthiophene
https://huagongshe.com/de/chemical/74713
Identifikatoren & physikalische Daten
| CAS No. | 1918-79-2 |
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| Summenformel | C6H6O2S |
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| Durchschnittliche Molmasse | 142,18 g/mol |
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| Monoisotopische Masse | 142,00885043 g/mol |
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| SMILES | Cc1ccc(C(=O)O)s1 |
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| InChIKey | VCNGNQLPFHVODE-UHFFFAOYSA-N |
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| PubChem CID | 74713 |
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| ChEMBL | CHEMBL4283897 |
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| ChEBI | CHEBI:194847 |
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| EC No. | 217-640-3 |
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| DTXSID | DTXSID60172712 |
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| Lokaler Name | 5-Methylthiophen-2-carbonsure |
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Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
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| Polarare Oberfläche (TPSA) | 65,5 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 9 |
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| Formalladung | 0 |
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| Komplexität | 124 |
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| Schmelzpunkt | 135-138 °C(lit.) |
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| Siedepunkt | 229.75°C (rough estimate) |
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| Dichte | 1.365 (estimate) |
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| Brechungsindex | 1.5300 (estimate) |
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| Lagerbedingungen | 2-8°C(protect from light) |
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| Aggregatzustand | Liquid |
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| pKa (Säurekonstante) | 3.71±0.10(Predicted) |
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| Farbe | Clear |
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| BRN | 113857 |
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| InChI | InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8) |
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| InChIKey | VCNGNQLPFHVODE-UHFFFAOYSA-N |
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| SMILES | C1(C(O)=O)SC(C)=CC=1 |
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| CAS Datenbank | 1918-79-2(CAS DataBase Reference) |
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| NIST chemische Informationen | 5-Methyl-2-thiophenecarboxylic acid (keto form)(1918-79-2) |
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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 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 22-24/25 |
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| Gefahrenklasse | IRRITANT |
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| Lagerklasse | 13 - Non Combustible Solids |
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Anwendungen & Verwendung
Verwenden
5-Methyl-2-thiophenecarboxylic acid inhibits the atherosclerotic process in rats and occurs as a volatile constituent of foodstuffs[4]. The compound serves as a ligand coordinating to copper atoms via its carboxylate anions and acts as a precursor in reductions with lithium, ammonia, and ammonium chloride to yield carboxylic acid mixtures for subsequent esterification[5][6]. In oil-containing media, 5-methyl-2-thiophenecarboxylic acid is degraded by the mixed bacterial culture SLPB, with significant reduction observed compared to sterile controls[7].
