≥98% 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.
| Sonrisas canónicas | CC1=C(C=CC(=C1C(=O)OC)I)F |
|---|---|
| IUPAC Name | methyl 3-fluoro-6-iodo-2-methylbenzoate |
| InChIKey | WRDOLMYRVVIYEG-UHFFFAOYSA-N |
| INCHI | 1S/C9H8FIO2/c1-5-6(10)3-4-7(11)8(5)9(12)13-2/h3-4H,1-2H3 |
| Isómeros SMILES | CC1=C(C=CC(=C1C(=O)OC)I)F |
| Peso molecular | 294.06 |
| Reaxy-Rn | 21181765 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21181765&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 |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | 2-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzoyl derivatives Toluenes Fluorobenzenes Iodobenzenes Aryl fluorides Aryl iodides Vinylogous halides Methyl esters Monocarboxylic acids and derivatives Organic oxides Organofluorides Organoiodides Hydrocarbon derivatives Organooxygen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoate ester - Benzoyl - Toluene - Fluorobenzene - Halobenzene - Iodobenzene - Aryl fluoride - Aryl halide - Aryl iodide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organoiodide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Descripción | 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 |
| Peso molecular | 294.060 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 293.955 Da |
| Monoisotopic Mass | 293.955 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 198.000 |
| 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 |
