≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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.
| Kanonisches Lächeln | COC(=O)C1=C(C(=CC=C1)I)Br |
|---|---|
| IUPAC Name | methyl 2-bromo-3-iodobenzoate |
| InChIKey | JPSAQWAATAFSOK-UHFFFAOYSA-N |
| INCHI | 1S/C8H6BrIO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,1H3 |
| Isomere SMILES | COC(=O)C1=C(C(=CC=C1)I)Br |
| Alternative CAS-Nummer | 1261797-04-9 |
| PubChem CID | 91882310 |
| Molekulargewicht | 340.94 |
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 |
| Klasse | 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 2-halobenzoic acids and derivatives Benzoyl derivatives Iodobenzenes Bromobenzenes Aryl iodides Aryl bromides Vinylogous halides Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoate ester - Benzoyl - Iodobenzene - Halobenzene - Bromobenzene - Aryl iodide - Aryl halide - Aryl bromide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organoiodide - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound |
| Beschreibung | 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 |
| Molekulargewicht | 340.940 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 339.86 Da |
| Monoisotopic Mass | 339.86 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 174.000 |
| 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 |
