≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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 | 504758101 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504758101 |
| Canonical Smiles | COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)OC |
| IUPAC Name | dimethyl 3-nitrobenzene-1,2-dicarboxylate |
| InChIKey | MLQMIKSBTAZNBK-UHFFFAOYSA-N |
| INCHI | 1S/C10H9NO6/c1-16-9(12)6-4-3-5-7(11(14)15)8(6)10(13)17-2/h3-5H,1-2H3 |
| Isomeric SMILES | COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)OC |
| Molecular Weight | 239.19 |
| Reaxy-Rn | 1885570 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1885570&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 | Nitrobenzoic acids and derivatives |
| Alternative Parents | Benzoic acid esters Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. |
| 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 |
|---|---|---|---|
 D2310273 | Certificate of Analysis | Jan 20, 2026 | D351861 |
| B2322732 | Certificate of Analysis | Dec 22, 2025 | D351861 |
| B2322574 | Certificate of Analysis | Dec 22, 2025 | D351861 |
| B2322556 | Certificate of Analysis | Dec 22, 2025 | D351861 |
| B2322589 | Certificate of Analysis | Dec 10, 2025 | D351861 |
| Molecular Weight | 239.180 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 239.043 Da |
| Monoisotopic Mass | 239.043 Da |
| Topological Polar Surface Area | 98.400 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 323.000 |
| 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 |
