HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Quinolinecarboxylic acid, 3-hydroxy-2-methyl-
Oxyquinaldinecarboxylic acid · TIMTEC-BB SBB000417 · 3-Hydroxy -4-carboxylic acid · 3-Hydroxy-4-carboxyquinaldine · 3-Hydroxyquinaldine-4-Carboxylic · 3-Hydroxy-2-methyl cinchoninic acid · 3-HYDROXYQUINOLONE-4-CARBOXYLIC ACID · 3-Hydroxy-4-quinaldinecarboxylic acid
Identifikatoren & physikalische Daten
| CAS No. | 117-57-7 |
|---|---|
| Summenformel | C11H9NO3 |
| Durchschnittliche Molmasse | 203,19 g/mol |
| Monoisotopische Masse | 203,05824315 g/mol |
| SMILES | Cc1nc2ccccc2c(C(=O)O)c1O |
| InChIKey | RVGATDHHYVSTQG-UHFFFAOYSA-N |
| PubChem CID | 67024 |
| EC No. | 204-198-1 |
| DTXSID | DTXSID5059458 |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 70,4 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 256 |
| Stoffklassen | Nitrogen Compounds -> Quinolines |
| Physical Description | Yellow to green powder[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 235 °C (dec.) (lit.) |
| Siedepunkt | 341.49°C (rough estimate) |
| Dichte | 1.2621 (rough estimate) |
| Dampfdruck | 0Pa at 25℃ |
| Brechungsindex | 1.4950 (estimate) |
| Flammpunkt | 252 °C |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | 0.04 g/L (20°C)0.04 g/L (20 ºC) |
| pKa (Säurekonstante) | 0.74±0.10(Predicted) |
| InChI | InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15) |
| InChIKey | RVGATDHHYVSTQG-UHFFFAOYSA-N |
| SMILES | N1C2C(=CC=CC=2)C(C(O)=O)=C(O)C=1C |
| LogP (Verteilungskoeffizient) | 2.9 |
| CAS Datenbank | 117-57-7(CAS DataBase Reference) |
| EPA chemische Informationen | 4-Quinolinecarboxylic acid, 3-hydroxy-2-methyl- (117-57-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (18.4%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | REACH registered substance: 3-hydroxy-2-methylquinoline-4-carboxylic acid (EC: 204-198-1) |
| Gefahrenübersicht | An irritant[Sigma-Aldrich MSDS] See Quinoline. |
| Hazard Classes and Categories | Acute Tox. 4 (18.4%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-37/39-36/37/39-22 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3-Hydroxy-2-methyl-4-quinolinecarboxylic acid may be used in chemical synthesis studies.