HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 606540Erstellt: 26. Oktober 2026
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
EU-0083300 · ZERO/005391 · MLS000850704 · SMR000456721 · TimTec1_003188 · 2-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid · 2-methyl-5-(trifluoromethyl)-3-pyrazolecarboxylic acid · Pyrazole-5-carboxylic acid, 3-trifluorromethyl-1-methyl-
https://huagongshe.com/de/chemical/606540
Identifikatoren & physikalische Daten
| CAS No. | 128694-63-3 |
|---|
| Summenformel | C6H5F3N2O2 |
|---|
| Durchschnittliche Molmasse | 194,11 g/mol |
|---|
| Monoisotopische Masse | 194,03031206 g/mol |
|---|
| SMILES | Cn1nc(C(F)(F)F)cc1C(=O)O |
|---|
| InChIKey | AQUQLOWJSBFHBD-UHFFFAOYSA-N |
|---|
| PubChem CID | 606540 |
|---|
| ChEMBL | CHEMBL1709018 |
|---|
| EC No. | 673-161-3 |
|---|
| DTXSID | DTXSID20345708 |
|---|
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|
| Polarare Oberfläche (TPSA) | 55,1 |
|---|
| H-Brücken-Donoren | 1 |
|---|
| H-Brücken-Akzeptoren | 6 |
|---|
| Frei drehbare Bindungen | 1 |
|---|
| Schwere Atome | 13 |
|---|
| Formalladung | 0 |
|---|
| Komplexität | 218 |
|---|
| Löslichkeit | 20.1 [ug/mL] (The mean of the results at pH 7.4) |
|---|
| Schmelzpunkt | 131-133℃ |
|---|
| Siedepunkt | 288.8±40.0 °C(Predicted) |
|---|
| Dichte | 1.56±0.1 g/cm3(Predicted) |
|---|
| Lagerbedingungen | Sealed in dry,Room Temperature |
|---|
| Aggregatzustand | crystalline powder |
|---|
| pKa (Säurekonstante) | 2.55±0.25(Predicted) |
|---|
| Farbe | White |
|---|
| InChI | InChI=1S/C6H5F3N2O2/c1-11-3(5(12)13)2-4(10-11)6(7,8)9/h2H,1H3,(H,12,13) |
|---|
| InChIKey | AQUQLOWJSBFHBD-UHFFFAOYSA-N |
|---|
| SMILES | N1(C)C(C(O)=O)=CC(C(F)(F)F)=N1 |
|---|
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
|---|
| Zollcode | 29331990 |
|---|
| R-Sätze (R) | 22-36/37/38 |
|---|
| Sicherheitshinweise (S) | 26-36 |
|---|
| Gefahrenklasse | IRRITANT |
|---|
