≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,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.
| Canonical Smiles | CCOC(=O)C1=CC(=CC(=C1)Br)C(=O)OCC |
|---|---|
| IUPAC Name | diethyl 5-bromobenzene-1,3-dicarboxylate |
| InChIKey | ZDFHATYWKREQJF-UHFFFAOYSA-N |
| INCHI | 1S/C12H13BrO4/c1-3-16-11(14)8-5-9(7-10(13)6-8)12(15)17-4-2/h5-7H,3-4H2,1-2H3 |
| Isomeric SMILES | CCOC(=O)C1=CC(=CC(=C1)Br)C(=O)OCC |
| PubChem CID | 182853 |
| Molecular Weight | 301.13 |
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 | m-Phthalate esters |
| Alternative Parents | M-phthalic acid and derivatives Benzoic acid esters 3-halobenzoic acids and derivatives Benzoyl derivatives Bromobenzenes Dicarboxylic acids and derivatives Aryl bromides Carboxylic acid esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Bromobenzene - Aryl bromide - Dicarboxylic acid or derivatives - Aryl halide - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton. |
| External Descriptors | Not available |
| Sensitivity | light sensitive |
|---|---|
| Molecular Weight | 301.130 g/mol |
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 300 Da |
| Monoisotopic Mass | 300 Da |
| Topological Polar Surface Area | 52.600 Ų |
| Heavy Atom Count | 17 |
| 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 |
