≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Argon charged,Room temperature Ships Normal 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)N)F |
|---|---|
| IUPAC Name | methyl 4-amino-3-bromo-5-fluorobenzoate |
| InChIKey | RDASOBRMXWNFNB-UHFFFAOYSA-N |
| INCHI | 1S/C8H7BrFNO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3 |
| Isomeric SMILES | COC(=O)C1=CC(=C(C(=C1)Br)N)F |
| PubChem CID | 45791329 |
| Molecular Weight | 248.04 |
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 | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | 3-halobenzoic acids and derivatives Aminobenzoic acids and derivatives 2-bromoanilines Benzoyl derivatives Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Methyl esters Amino acids and derivatives Organic oxides Organobromides Organooxygen compounds Primary amines Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aniline or substituted anilines - 2-bromoaniline - Benzoyl - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Organobromide - Organohalogen compound - Primary amine - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 E2422416 | Certificate of Analysis | Mar 22, 2024 | M665058 |
| Sensitivity | Light sensitive |
|---|---|
| Molecular Weight | 248.050 g/mol |
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 246.964 Da |
| Monoisotopic Mass | 246.964 Da |
| Topological Polar Surface Area | 52.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 203.000 |
| 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 |
