≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 | C1=CC(=CC=C1C2=NC3=CC(=NN3C(=C2)C(C(F)(F)F)(F)F)C(=O)O)F |
|---|---|
| IUPAC Name | 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid |
| InChIKey | JOILSEHAHMRFOW-UHFFFAOYSA-N |
| INCHI | 1S/C15H7F6N3O2/c16-8-3-1-7(2-4-8)9-5-11(14(17,18)15(19,20)21)24-12(22-9)6-10(23-24)13(25)26/h1-6H,(H,25,26) |
| Isomeric SMILES | C1=CC(=CC=C1C2=NC3=CC(=NN3C(=C2)C(C(F)(F)F)(F)F)C(=O)O)F |
| Alternate CAS | 676521-71-4 |
| PubChem CID | 1259793 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrimidines |
| Alternative Parents | Pyrazolo[1,5-a]pyrimidines Pyrazole carboxylic acids and derivatives Fluorobenzenes Aryl fluorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 5-phenylpyrimidine - 4-phenylpyrimidine - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Molecular Weight | 375.220 g/mol |
|---|---|
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 3 |
| Exact Mass | 375.044 Da |
| Monoisotopic Mass | 375.044 Da |
| Topological Polar Surface Area | 67.500 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 538.000 |
| 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 |
