≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light,Argon charged 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 | CC1=CC(=C(C=C1N)C(=O)O)Br |
|---|---|
| IUPAC Name | 5-amino-2-bromo-4-methylbenzoic acid |
| InChIKey | WXEDVFCZCKWBCL-UHFFFAOYSA-N |
| INCHI | 1S/C8H8BrNO2/c1-4-2-6(9)5(8(11)12)3-7(4)10/h2-3H,10H2,1H3,(H,11,12) |
| Isomeric SMILES | CC1=CC(=C(C=C1N)C(=O)O)Br |
| PubChem CID | 53330275 |
| Molecular Weight | 230.06 |
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 |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Aminobenzoic acids and derivatives |
| Direct Parent | Aminobenzoic acids |
| Alternative Parents | 2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Aminotoluenes Aniline and substituted anilines Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous halides Amino acids Organic oxides Organobromides Organooxygen compounds Organopnictogen compounds Primary amines Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Aminotoluene - Aniline or substituted anilines - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Vinylogous halide - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. |
| External Descriptors | Not available |
| Sensitivity | light & Moisture sensitive |
|---|---|
| Molecular Weight | 230.060 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 228.974 Da |
| Monoisotopic Mass | 228.974 Da |
| Topological Polar Surface Area | 63.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 186.000 |
| 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 |
