100μg/ml in acetonitrile 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.
| Sourires canoniques | C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F |
|---|---|
| IUPAC Name | 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile |
| InChIKey | FQXWEKADCSXYOC-UHFFFAOYSA-N |
| INCHI | 1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 |
| Isomères SMILES | C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F |
| PubChem CID | 9953940 |
| Poids moléculaire | 421.15 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Classe | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | Trifluoromethylbenzenes Dichlorobenzenes Alkylarylthioethers Aryl chlorides Heteroaromatic compounds Trihalomethanes Sulfenyl compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Trifluoromethylbenzene - Aryl thioether - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Trihalomethane - Thioether - Sulfenyl compound - Azacycle - Carbonitrile - Nitrile - Primary amine - Organochloride - Organohalogen compound - Organofluoride - Organonitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organosulfur compound - Organopnictogen compound - Organic nitrogen compound - Amine - Alkyl halide - 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 | pyrazoles - nitrile - organic sulfide - dichlorobenzene - (trifluoromethyl)benzenes |
| Poids moléculaire | 421.100 g/mol |
|---|---|
| XLogP3 | 5.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 2 |
| Exact Mass | 419.944 Da |
| Monoisotopic Mass | 419.944 Da |
| Topological Polar Surface Area | 92.900 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 526.000 |
| 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 |
