HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzofuran-2-carbonsure
AKOS 91692 · AURORA 2460 · AKOS AUF2077 · COUMARILIC ACID · Compound Fr13623 · RARECHEM AL BE 0556 · TIMTEC-BB SBB000137 · 2-Carboxybenzofuran
Identifikatoren & physikalische Daten
| CAS No. | 496-41-3 |
|---|---|
| Summenformel | C9H6O3 |
| Durchschnittliche Molmasse | 162,14 g/mol |
| Monoisotopische Masse | 162,03169405 g/mol |
| SMILES | O=C(O)c1cc2ccccc2o1 |
| InChIKey | OFFSPAZVIVZPHU-UHFFFAOYSA-N |
| PubChem CID | 10331 |
| ChEMBL | CHEMBL84095 |
| EC No. | 207-818-9 |
| DTXSID | DTXSID2060090 |
| Lokaler Name | Benzofuran-2-carbonsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 190 |
| LogP (Verteilungskoeffizient) | 2.41 |
| Schmelzpunkt | 193-196 °C (lit.) |
| Siedepunkt | 310-315°C |
| Dichte | 1.2599 (rough estimate) |
| Brechungsindex | 1.5380 (estimate) |
| Flammpunkt | 310-315°C |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol,Ethanol,Acetonepartially soluble |
| pKa (Säurekonstante) | 3.12±0.30(Predicted) |
| Aggregatzustand | Crystals or Powder |
| Farbe | White to yellow |
| Merck | 14,2561 |
| BRN | 124204 |
| InChI | 1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11) |
| InChIKey | OFFSPAZVIVZPHU-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cc2ccccc2o1 |
| LogP (Verteilungskoeffizient) | 2.410 |
| CAS Datenbank | 496-41-3(CAS DataBase Reference) |
| NIST chemische Informationen | Benzofuran-2-carboxylic acid(496-41-3) |
| EPA chemische Informationen | 2-Benzofurancarboxylic acid (496-41-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (97.9%): 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29329985 |
| RTECS-Nr. | DF6490000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | mouse,LD50,intravenous,320mg/kg (320mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02495, |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Benzofuran-2-carboxylic acid was used in the synthesis of the oxymethyl-modified coumarinic acid-based cyclic DADLE (H-Tyr-D-Ala-Gly-Phe-D-Leu-OH) prodrug.