≥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 | C1=CC(=CC=C1C(=O)NC(=S)NC2=NC=C(C=C2)C(F)(F)F)Cl |
|---|---|
| IUPAC Name | 4-chloro-N-[[5-(trifluoromethyl)pyridin-2-yl]carbamothioyl]benzamide |
| InChIKey | PUCLMEDXRLOLNS-UHFFFAOYSA-N |
| INCHI | 1S/C14H9ClF3N3OS/c15-10-4-1-8(2-5-10)12(22)21-13(23)20-11-6-3-9(7-19-11)14(16,17)18/h1-7H,(H2,19,20,21,22,23) |
| Isomeric SMILES | C1=CC(=CC=C1C(=O)NC(=S)NC2=NC=C(C=C2)C(F)(F)F)Cl |
| PubChem CID | 66545184 |
| Molecular Weight | 359.76 |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | 4-halobenzoic acids and derivatives |
| Alternative Parents | Benzoyl derivatives Chlorobenzenes Pyridines and derivatives Aryl chlorides Imidolactams Heteroaromatic compounds Thioureas Azacyclic compounds Carboxylic acids and derivatives Organochlorides Organofluorides Organooxygen compounds Organonitrogen compounds Alkyl fluorides Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 4-halobenzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Thiourea - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 359.800 g/mol |
|---|---|
| XLogP3 | 4.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 359.011 Da |
| Monoisotopic Mass | 359.011 Da |
| Topological Polar Surface Area | 86.100 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 441.000 |
| 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 |
