HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl 4-bromo-3-hydroxythiophene-2-carboxylate
Methyl-4-bromo-3-hydroxythophene2-carboxylate · 4-Bromo-3-hydroxy-2-(methoxycarbonyl)thiophene · Methyl 4-bromo-3-hydroxythiophene-3-carboxylate · methyl 3-hydroxy-4-bromo-2-thiophenecarboxylate · METHYL 4-BROMO-3-HYDROXYTHIOPHENE-2-CARBOXYLATE · methyl-3-hydroxy-4-bromo thiophen-2-carboxylate · (4-bromo-3-oxo-2-thiophenylidene)-methoxymethanolate · 4-BROMO-3-HYDROXYTHIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
Identifikatoren & physikalische Daten
| CAS No. | 95201-93-7 |
|---|---|
| Summenformel | C6H5BrO3S |
| Durchschnittliche Molmasse | 237,07 g/mol |
| Monoisotopische Masse | 235,91427712 g/mol |
| SMILES | COC(=O)c1scc(Br)c1O |
| InChIKey | UFTXASQYKJFRKI-UHFFFAOYSA-N |
| PubChem CID | 2777611 |
| DTXSID | DTXSID30380589 |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 164 |
| Schmelzpunkt | 79-80°C |
| Siedepunkt | 247.9±35.0℃ (760 Torr) |
| Dichte | 1.803±0.06 g/cm3 (20 ºC 760 Torr) |
| Flammpunkt | 103.7±25.9℃ |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 7.93±0.15(Predicted) |
| Löslichkeit | Sparingly Soluble in water 0.95 g/L @ 25°C. |
| InChI | InChI=1S/C6H5BrO3S/c1-10-6(9)5-4(8)3(7)2-11-5/h2,8H,1H3 |
| InChIKey | UFTXASQYKJFRKI-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)SC=C(Br)C=1O |
| CAS Datenbank | 95201-93-7 |
Sicherheit & Vorschriften
| Zollcode | 2934999090 |
|---|---|
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-37/39 |
Anwendungen & Verwendung
Verwenden
The synthesis of the thienopyranone scaffold began with the alkylation of methyl 4-bromo-3-hydroxythiophene-2-carboxylate with N-acetylmorpholine.