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5-Brom-2-furancarbonsure
5-BROMO-2-FUROIC ACID · 5-BROMO-2-FURANCARBOXYLIC ACID · AKOS BBB/212 · AKOS AUF0674 · 5-Bromofuroicaci · AKOS BBS-00003743 · 5-bromofuran acid · 5-BROMOFUROIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 585-70-6 |
|---|---|
| Summenformel | C5H3BrO3 |
| Durchschnittliche Molmasse | 190,98 g/mol |
| Monoisotopische Masse | 189,92655606 g/mol |
| SMILES | O=C(O)c1ccc(Br)o1 |
| InChIKey | YVTQHZDUDUCGRD-UHFFFAOYSA-N |
| PubChem CID | 68511 |
| EC No. | 209-559-7 |
| DTXSID | DTXSID40207218 |
| Lokaler Name | 5-Brom-2-furancarbonsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 125 |
| Stoffklassen | Other Classes -> Organic Acids |
| Physical Description | White to cream flakes[Acros Organics MSDS] |
| Schmelzpunkt | 188-190 °C(lit.) |
| Siedepunkt | 281.6±25.0 °C(Predicted) |
| Dichte | 1.7703 (rough estimate) |
| Brechungsindex | 1.4690 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 2.84±0.10(Predicted) |
| Aggregatzustand | Crystalline Flakes or Powder |
| Farbe | White to cream or beige |
| BRN | 118354 |
| InChI | 1S/C5H3BrO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8) |
| InChIKey | YVTQHZDUDUCGRD-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccc(Br)o1 |
| CAS Datenbank | 585-70-6(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Bromofuroic acid(585-70-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (10.9%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | May cause irritation[Acros Organics MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (10.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29321900 |
| R-Sätze (R) | 36 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-39-26 |
| Gefahrenklasse | IRRITANTEye Irrit. 2 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Bromofuroic acid serves as a precursor for synthesizing 4-(methoxycarbonyl)phenyl 5-bromofuran-2-carboxylate via Steglich esterification with methylparaben, using DCC and DMAP[6].