≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Desiccated 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=CC(=CC(=C1C(=O)OC)F)Br |
|---|---|
| IUPAC Name | methyl 4-bromo-2-fluoro-6-methylbenzoate |
| InChIKey | CGSQFHPDASRYOX-UHFFFAOYSA-N |
| INCHI | 1S/C9H8BrFO2/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4H,1-2H3 |
| Isómeros SMILES | CC1=CC(=CC(=C1C(=O)OC)F)Br |
| CAS alternativo | 1427409-40-2 |
| Peso molecular | 247.06 |
| Reaxy-Rn | 29039377 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29039377&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 | 4-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Toluenes Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Vinylogous halides Methyl esters Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Fluorobenzene - Halobenzene - Toluene - Aryl fluoride - Aryl bromide - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - 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 | 247.060 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 245.969 Da |
| Monoisotopic Mass | 245.969 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 |
