≥99%(GC) 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.
Methyl 3-bromobenzoate is an aryl bromide. It undergoes stereoconvergent cross-coupling with potassium trifluoro(1-phenylethyl)borate to form 1,1-diarylethane derivative. The Negishi cross-coupling reaction between methyl 3-bromobenzoate and diarylzinc reagents in the presence of a palladium catalyst has been reported. Methyl-3-bromobenzoate can be converted into the corresponding benzonitrile using dichloro[bis{1-(dicyclohexylphosphanyl)piperidine}]palladium as a C-C cross-coupling catalyst and K4[Fe(CN)6] as a cyanating agent.
| Pubchem Sid | 488181530 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488181530 |
| Canonical Smiles | COC(=O)C1=CC(=CC=C1)Br |
| IUPAC Name | methyl 3-bromobenzoate |
| InChIKey | KMFJVYMFCAIRAN-UHFFFAOYSA-N |
| INCHI | 1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3 |
| Isomeric SMILES | COC(=O)C1=CC(=CC=C1)Br |
| WGK Germany | 3 |
| Molecular Weight | 215.05 |
| Beilstein | 9(3)1393 |
| Reaxy-Rn | 1940810 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1940810&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 | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | 3-halobenzoic acids and derivatives Benzoyl derivatives Bromobenzenes Aryl bromides Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen 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 |
|---|---|---|---|
 F2204897 | Certificate of Analysis | Mar 13, 2026 | M157996 |
| F2204898 | Certificate of Analysis | Mar 13, 2026 | M157996 |
| F2204906 | Certificate of Analysis | Mar 13, 2026 | M157996 |
| F2204907 | Certificate of Analysis | Mar 13, 2026 | M157996 |
| F2204908 | Certificate of Analysis | Mar 13, 2026 | M157996 |
| F2204909 | Certificate of Analysis | Mar 13, 2026 | M157996 |
| F2204973 | Certificate of Analysis | Mar 13, 2026 | M157996 |
| G1721074 | Certificate of Analysis | Feb 08, 2025 | M157996 |
| I1903070 | Certificate of Analysis | Jun 09, 2023 | M157996 |
| Refractive Index | 1.5575 |
|---|---|
| Flash Point(°F) | 230°F |
| Flash Point(°C) | >110°C |
| Boil Point(°C) | 127-128°C/15 mmHg |
| Melt Point(°C) | 31-33°C |
| Molecular Weight | 215.040 g/mol |
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 213.963 Da |
| Monoisotopic Mass | 213.963 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 147.000 |
| 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 |
