HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-methyl-1H-pyrazole-4-carboxylic acid
Albb-005391 · AKOS PAO-0300 · CHEMBRDG-BB 4002205 · 3-METHYLPYRAZOLE-4-CARBOXYLIC ACID · 3-Methyl-1H-pyrazol-4-carboxylic acid · 3-Methyl-1H-pyrazole-4-carboxylic acid · 3-Methylpyrazole-4-carboxylic acid 97% · 3-Methyl-2H-pyrazole-4-carboxylic acid
Identifikatoren & physikalische Daten
| CAS No. | 40704-11-8 |
|---|---|
| Summenformel | C5H6N2O2 |
| Durchschnittliche Molmasse | 126,11 g/mol |
| Monoisotopische Masse | 126,04292743 g/mol |
| SMILES | Cc1[nH]ncc1C(=O)O |
| InChIKey | HLYYXPDTFLUERX-UHFFFAOYSA-N |
| PubChem CID | 557600 |
| ChEBI | CHEBI:74742 |
| EC No. | 828-300-4 |
| DTXSID | DTXSID20961104 |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 66 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 126 |
| Schmelzpunkt | 225-230 °C (dec.) (lit.) |
| Siedepunkt | 384.2±22.0 °C(Predicted) |
| Dichte | 1.404±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C(protect from light) |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 14.56±0.50(Predicted) |
| InChI | InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9) |
| InChIKey | HLYYXPDTFLUERX-UHFFFAOYSA-N |
| SMILES | N1C=C(C(O)=O)C(C)=N1 |
| CAS Datenbank | 40704-11-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933199090 |
| Gefahrensymbole | Xi |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Methyl-1h-pyrazole-4-carboxylic Acid is a reactant used in the characterization of MOFs with crystal vacancies introduced by removing quarter of metal ions and half of linkers.