for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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=C(C(=NC(=N1)C(F)(F)F)C(F)(F)F)C(=O)O |
|---|---|
| IUPAC Name | 2,4-bis(trifluoromethyl)pyrimidine-5-carboxylic acid |
| InChIKey | RUHKDOFTFCXTBX-UHFFFAOYSA-N |
| INCHI | 1S/C7H2F6N2O2/c8-6(9,10)3-2(4(16)17)1-14-5(15-3)7(11,12)13/h1H,(H,16,17) |
| Isomeric SMILES | C1=C(C(=NC(=N1)C(F)(F)F)C(F)(F)F)C(=O)O |
| Molecular Weight | 260.09 |
| Reaxy-Rn | 8775082 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8775082&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Pyrimidinecarboxylic acids and derivatives |
| Direct Parent | Pyrimidinecarboxylic acids |
| Alternative Parents | Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrimidine-5-carboxylic acid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring. |
| External Descriptors | Not available |
| Molecular Weight | 260.089 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 1 |
| Exact Mass | 260.002 Da |
| Monoisotopic Mass | 260.002 Da |
| Topological Polar Surface Area | 63.100 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 302.000 |
| 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 |
