≥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.
| Canonical Smiles | CCOC(=O)C(C)(C1=C(C=C(C=C1)[N+](=O)[O-])Br)C(=O)OCC |
|---|---|
| IUPAC Name | diethyl 2-(2-bromo-4-nitrophenyl)-2-methylpropanedioate |
| InChIKey | KMTCLWUMAULDAN-UHFFFAOYSA-N |
| INCHI | 1S/C14H16BrNO6/c1-4-21-12(17)14(3,13(18)22-5-2)10-7-6-9(16(19)20)8-11(10)15/h6-8H,4-5H2,1-3H3 |
| Isomeric SMILES | CCOC(=O)C(C)(C1=C(C=C(C=C1)[N+](=O)[O-])Br)C(=O)OCC |
| Molecular Weight | 374.18 |
| Reaxy-Rn | 15600557 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15600557&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 | Nitrobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzenes |
| Alternative Parents | Nitroaromatic compounds Bromobenzenes Dicarboxylic acids and derivatives Aryl bromides Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzene - Nitroaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Dicarboxylic acid or derivatives - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Carbonyl group - Organobromide - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. |
| External Descriptors | Not available |
| Molecular Weight | 374.180 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 373.016 Da |
| Monoisotopic Mass | 373.016 Da |
| Topological Polar Surface Area | 98.400 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 418.000 |
| 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 |
