≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | COC1=CC=CC=C1N2C(=C(C=N2)C(=O)O)C(F)(F)F |
|---|---|
| IUPAC Name | 1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
| InChIKey | KPUUIGGXHBRGDJ-UHFFFAOYSA-N |
| INCHI | 1S/C12H9F3N2O3/c1-20-9-5-3-2-4-8(9)17-10(12(13,14)15)7(6-16-17)11(18)19/h2-6H,1H3,(H,18,19) |
| Isomeric SMILES | COC1=CC=CC=C1N2C(=C(C=N2)C(=O)O)C(F)(F)F |
| PubChem CID | 3385030 |
| Molecular Weight | 286.21 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | Methoxyanilines Pyrazole carboxylic acids and derivatives Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Methoxyaniline - Anisole - Phenol ether - Pyrazole-4-carboxylic acid or derivatives - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organic oxygen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Alkyl fluoride - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
| External Descriptors | Not available |
| Melt Point(°C) | 130-136° |
|---|---|
| Molecular Weight | 286.210 g/mol |
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Exact Mass | 286.057 Da |
| Monoisotopic Mass | 286.057 Da |
| Topological Polar Surface Area | 64.400 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 364.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
