≥96% 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 | COC(=O)C1=CC(=C(C(=C1)Br)O)N |
|---|---|
| IUPAC Name | methyl 3-amino-5-bromo-4-hydroxybenzoate |
| InChIKey | GNQMYGQWBUNZBZ-UHFFFAOYSA-N |
| INCHI | 1S/C8H8BrNO3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,10H2,1H3 |
| Isomeric SMILES | COC(=O)C1=CC(=C(C(=C1)Br)O)N |
| Molecular Weight | 246.1 |
| Reaxy-Rn | 3292545 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3292545&ln= |
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 | Benzoic acid esters - p-Hydroxybenzoic acid esters |
| Direct Parent | p-Hydroxybenzoic acid alkyl esters |
| Alternative Parents | Aminobenzoic acids and derivatives 3-halobenzoic acids and derivatives o-Aminophenols O-bromophenols Benzoyl derivatives Aniline and substituted anilines Bromobenzenes Aryl bromides Methyl esters Amino acids and derivatives Primary amines Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | P-hydroxybenzoic acid alkyl ester - Aminobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - O-aminophenol - Aminophenol - Aniline or substituted anilines - Benzoyl - 2-halophenol - 2-bromophenol - Bromobenzene - Phenol - Halobenzene - Aryl bromide - Aryl halide - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Organobromide - Organonitrogen compound - Organooxygen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. |
| External Descriptors | Not available |
| Sensitivity | light sensitive |
|---|---|
| Molecular Weight | 246.060 g/mol |
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 244.969 Da |
| Monoisotopic Mass | 244.969 Da |
| Topological Polar Surface Area | 72.600 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 200.000 |
| 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 |
