HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid
5-[4-Bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic Acid · Benzoic acid, 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluoro-
![5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid molecular structure](/img/chemical/448564.png)
Identifiers & Physical Properties
| CAS No. | 174514-08-0 |
|---|---|
| Molecular formula | C12H6BrClF4N2O2 |
| Average molar mass | 401.54 g/mol |
| SMILES | Cn1nc(-c2cc(C(=O)O)c(Cl)cc2F)c(Br)c1C(F)(F)F |
| InChIKey | YNMHKERYELPEEF-UHFFFAOYSA-N |
| PubChem CID | 448564 |
Chemical & Physical Properties
| XLogP | 3.8 |
|---|---|
| Topological polar surface area | 55.1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 7 |
| Rotatable bonds | 2 |
| Heavy atoms | 22 |
| Formal charge | 0 |
| Complexity | 442 |
| Drugs | Pharmaceuticals -> Listed in ZINC15 |
| Melting point | 172-173°C |
| Boiling point | 441.3±45.0 °C(Predicted) |
| Density | 1.85±0.1 g/cm3(Predicted) |
| Storage conditions | -20°C Freezer |
| Solubility | Chloroform (Slightly), Methanol (Slightly) |
| Physical state | Solid |
| pKa (acidity coefficient) | 2.36±0.25(Predicted) |
| Color | Off-White |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P280-P305+P351+P338 |
Safety & Regulations
| Signal word | Warning |
|---|---|
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P280-P305+P351+P338 |
Applications & Uses
Uses
5-[4-Bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic Acid is an intermediate in the synthesis of Fluazolate (F407500), the active ingredient in the preparation of agrochemicals and drugs in amorphous form.