≥98% 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.
| Sonrisas canónicas | CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)OC |
|---|---|
| IUPAC Name | methyl 6-(4-bromo-2-fluoroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate |
| InChIKey | CLBKHICAWHYQLM-UHFFFAOYSA-N |
| INCHI | 1S/C16H12BrF2N3O2/c1-22-7-20-15-12(22)6-9(16(23)24-2)14(13(15)19)21-11-4-3-8(17)5-10(11)18/h3-7,21H,1-2H3 |
| Isómeros SMILES | CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)OC |
| CAS alternativo | 1415559-93-1 |
| PubChem CID | 73775786 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | 3-halobenzoic acids and derivatives |
| Alternative Parents | Benzimidazoles Aniline and substituted anilines Fluorobenzenes Bromobenzenes Primary aromatic amines Aryl bromides Aryl fluorides N-substituted imidazoles Vinylogous amides Methyl esters Heteroaromatic compounds Amino acids and derivatives Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organofluorides Organooxygen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3-halobenzoic acid or derivatives - Benzimidazole - Aniline or substituted anilines - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - N-substituted imidazole - Primary aromatic amine - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organobromide - Hydrocarbon derivative - Amine - Organic oxide - Organofluoride - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring. |
| External Descriptors | Not available |
| Peso molecular | 396.190 g/mol |
|---|---|
| XLogP3 | 4.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 395.008 Da |
| Monoisotopic Mass | 395.008 Da |
| Topological Polar Surface Area | 56.200 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 473.000 |
| 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 |
