HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Hydroxy-thiophene-2-carboxylic acid methyl ester
Merhyl 3-hydroxy thiophene 2-carboxylate · Compound Fr14119 · 3-hydro-2-thiophenca · METHYL-3-HYDROXYTHIOPHENE CARBOXYLATE · Methyl-3-hydroxythiophen-2-carboxylat · 3-Hydroxy-2-(methoxycarbonyl)thiophene · METHYL 3-HYDROXY-2-THIOPHENECARBOXYLATE · Methyl 3-hydroxythiophene-3-carboxylate
Identifikatoren & physikalische Daten
| CAS No. | 5118-06-9 |
|---|---|
| Summenformel | C6H6O3S |
| Durchschnittliche Molmasse | 158,18 g/mol |
| Monoisotopische Masse | 158,00376505 g/mol |
| SMILES | COC(=O)c1sccc1O |
| InChIKey | SEMVRXMFCHXUMD-UHFFFAOYSA-N |
| PubChem CID | 581127 |
| EC No. | 692-439-5 |
| DTXSID | DTXSID70342368 |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 137 |
| Schmelzpunkt | 38-43 °C(lit.) |
| Siedepunkt | 107-109°C 13mm |
| Dichte | 1.372±0.06 g/cm3(Predicted) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 9.47±0.10(Predicted) |
| Farbe | White to Orange to Green |
| Löslichkeit | Slightly soluble in water. |
| InChI | InChI=1S/C6H6O3S/c1-9-6(8)5-4(7)2-3-10-5/h2-3,7H,1H3 |
| InChIKey | SEMVRXMFCHXUMD-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)SC=CC=1O |
| CAS Datenbank | 5118-06-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29309090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-37/39-26 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Methyl 3-hydroxythiophene-2-carboxylate is used in medicine.