≥98%(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.
| Pubchem Sid | 504755900 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504755900 |
| Canonical Smiles | COC(=O)C1=CC(=C(C=C1)C(=O)OC)Br |
| IUPAC Name | dimethyl 2-bromobenzene-1,4-dicarboxylate |
| InChIKey | VUMPFOPENBVFOF-UHFFFAOYSA-N |
| INCHI | 1S/C10H9BrO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3 |
| Isomeric SMILES | COC(=O)C1=CC(=C(C=C1)C(=O)OC)Br |
| Molecular Weight | 273.08 |
| Reaxy-Rn | 2375329 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2375329&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 | Phthalic acid and derivatives - Phthalate esters |
| Direct Parent | p-Phthalate esters |
| Alternative Parents | P-phthalic acid and derivatives Benzoic acid esters 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Bromobenzenes Dicarboxylic acids and derivatives Aryl bromides Vinylogous halides Methyl esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Para-phthalic acid ester - Para_phthalic_acid - Benzoate ester - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Dicarboxylic acid or derivatives - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton. |
| External Descriptors | Not available |
| Solubility | Soluble in Methanol |
|---|---|
| Melt Point(°C) | 55 °C |
| Molecular Weight | 273.080 g/mol |
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 271.968 Da |
| Monoisotopic Mass | 271.968 Da |
| Topological Polar Surface Area | 52.600 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 254.000 |
| 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 |
H1730041