for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light Ships Wet ice 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(=C(C=C1Cl)OCC(=O)O)C(=O)NCC2=C(C=C(C=C2)Br)F |
|---|---|
| IUPAC Name | 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid |
| InChIKey | ZLIGBZRXAQNUFO-UHFFFAOYSA-N |
| INCHI | 1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22) |
| Molecular Weight | 416.6 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Benzamides |
| Direct Parent | N-benzylbenzamides |
| Alternative Parents | Chlorophenoxyacetates 4-halobenzoic acids and derivatives Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Bromobenzenes Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl bromides Aryl fluorides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Organopnictogen compounds Organic oxides Organobromides Organochlorides Organofluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | N-benzylbenzamide - Chlorophenoxyacetate - Phenoxyacetate - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Fluorobenzene - Halobenzene - Alkyl aryl ether - Bromobenzene - Chlorobenzene - Aryl fluoride - Aryl halide - Aryl bromide - Aryl chloride - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Organobromide - Organonitrogen compound - Organofluoride - Organochloride - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group. |
| External Descriptors | Not available |
| Molecular Weight | 416.600 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 414.962 Da |
| Monoisotopic Mass | 414.962 Da |
| Topological Polar Surface Area | 75.600 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 456.000 |
| 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 |
