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1,3-Dimethyl-1H-pyrazole-5-carboxylic acid
1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID · AKOS B013525 · AKOS PAO-0271 · BUTTPARK 37\06-96 · TIMTEC-BB SBB005425 · RARECHEM AL BO 2098 · ART-CHEM-BB B013525 · 1,3-Dimethylpyrazole-5-carboxyliccid
Identifikatoren & physikalische Daten
| CAS No. | 5744-56-9 |
|---|---|
| Summenformel | C6H8N2O2 |
| Durchschnittliche Molmasse | 140,14 g/mol |
| Monoisotopische Masse | 140,0585775 g/mol |
| SMILES | Cc1cc(C(=O)O)n(C)n1 |
| InChIKey | QRWZFUBHOQWUGH-UHFFFAOYSA-N |
| PubChem CID | 587721 |
| ChEMBL | CHEMBL2287220 |
| EC No. | 673-141-4 |
| DTXSID | DTXSID60343142 |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 149 |
| Schmelzpunkt | 208-213 °C |
| Siedepunkt | 302.4±22.0 °C(Predicted) |
| Dichte | 1.28±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly, Heated), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.11±0.25(Predicted) |
| Farbe | White |
| InChI | 1S/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H,1-2H3,(H,9,10) |
| InChIKey | QRWZFUBHOQWUGH-UHFFFAOYSA-N |
| SMILES | Cc1cc(C(O)=O)n(C)n1 |
| CAS Datenbank | 5744-56-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95.2%) |
| Wassergefährdungsklasse (WGK) | 1 |
| UN-Transportnummer | 2811 |
| Zollcode | 29331990 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36/37/39-22-24/25 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 Oral |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1,3-Dimethylpyrazole-5-carboxylic acid (HL) serves as a ligand that reacts with M(OAc)2·4H2O (M = Cu or Co) in warm methanol to form the complexes [CuL2(H2O)2] and [CoL2(MeOH)4], in which the deprotonated acid coordinates to the metal ions in a monodentate fashion[3].