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2-Oxo-2H-benzopyran-3-carbonsäure
2-OXO-2H-CHROMENE-3-CARBOXYLIC ACID · AURORA 2057 · AKOS BC-1493 · g1(rodenticide) · G I(rodenticide) · 3-Carboxycoumarin · RARECHEM AB KA K006 · OTAVA-BB BB0125160098
Identifikatoren & physikalische Daten
| CAS No. | 531-81-7 |
|---|---|
| Summenformel | C10H6O4 |
| Durchschnittliche Molmasse | 190,15 g/mol |
| Monoisotopische Masse | 190,02660867 g/mol |
| SMILES | O=C(O)c1cc2ccccc2oc1=O |
| InChIKey | ACMLKANOGIVEPB-UHFFFAOYSA-N |
| PubChem CID | 10752 |
| ChEMBL | CHEMBL83294 |
| ChEBI | CHEBI:192605 |
| EC No. | 208-518-0 |
| DTXSID | DTXSID70201183 |
| Lokaler Name | 2-Oxo-2H-benzopyran-3-carbonsäure |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 305 |
| Schmelzpunkt | 189-192 °C (lit.) |
| Siedepunkt | 248.82°C (rough estimate) |
| Dichte | 1.2599 (rough estimate) |
| Brechungsindex | 1.5380 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 13g/l13 g/L (37 ºC) |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 1.84±0.20(Predicted) |
| Farbe | Light brown |
| Merck | 14,2563 |
| BRN | 154276 |
| InChI | 1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12) |
| InChIKey | ACMLKANOGIVEPB-UHFFFAOYSA-N |
| SMILES | OC(=O)C1=Cc2ccccc2OC1=O |
| CAS Datenbank | 531-81-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzopyran-3-carboxylic acid, 2h-1-, 2-oxo(531-81-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Coumarin-3-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| F | 8 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29322090 |
| RTECS-Nr. | DJ2490000 |
| R-Sätze (R) | 25 |
| Gefahrensymbole | T,Xi |
| Sicherheitshinweise (S) | 36/37/39-45-28A |
| Gefahrenklasse | 6.1Acute Tox. 3 Oral |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
Coumarin-3-carboxylic acid is used as pharmaceutical intermediate.