≥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.
| Pubchem Sid | 488196846 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488196846 |
| Canonical Smiles | CC1=C(C(=CC=C1)C(=O)OC)Br |
| IUPAC Name | methyl 2-bromo-3-methylbenzoate |
| InChIKey | QAOFGUXVDAZKBW-UHFFFAOYSA-N |
| INCHI | 1S/C9H9BrO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5H,1-2H3 |
| Isomeric SMILES | CC1=C(C(=CC=C1)C(=O)OC)Br |
| Molecular Weight | 229.07 |
| Beilstein | 4177165 |
| Reaxy-Rn | 4177165 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4177165&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 | 2-halobenzoic acids and derivatives Benzoyl derivatives Toluenes Bromobenzenes Aryl bromides Vinylogous halides Methyl esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Toluene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - 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 |
| Sensitivity | Air Sensitive |
|---|---|
| Refractive Index | 1.56 |
| Flash Point(°C) | 116 °C |
| Molecular Weight | 229.070 g/mol |
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 227.979 Da |
| Monoisotopic Mass | 227.979 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 170.000 |
| 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 |
E1723044