≥97% 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 | CC1=C(C(=C(C=C1)N)C(=O)O)Br |
|---|---|
| IUPAC Name | 6-amino-2-bromo-3-methylbenzoic acid |
| InChIKey | DESUDZIADGQZIJ-UHFFFAOYSA-N |
| INCHI | 1S/C8H8BrNO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,10H2,1H3,(H,11,12) |
| Isomeric SMILES | CC1=C(C(=C(C=C1)N)C(=O)O)Br |
| PubChem CID | 611622 |
| 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 Vinylogous amides Amino acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Primary amines Organic oxides Organobromides Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid - Halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - Aminotoluene - Aniline or substituted anilines - 1-carboxy-2-haloaromatic compound - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Vinylogous amide - Vinylogous halide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Amine - Organohalogen compound - Organobromide - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary amine - 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 |
| Molecular Weight | 230.060 g/mol |
|---|---|
| XLogP3 | 2.400 |
| 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 |
I2503183