≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Desiccated,Cool 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 | COC(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 4-methoxycarbonyl-2-nitrobenzoic acid |
| InChIKey | VULISSQANNKDCH-UHFFFAOYSA-N |
| INCHI | 1S/C9H7NO6/c1-16-9(13)5-2-3-6(8(11)12)7(4-5)10(14)15/h2-4H,1H3,(H,11,12) |
| Isomeric SMILES | COC(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-] |
| PubChem CID | 21906474 |
| Molecular Weight | 225.15 |
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 Nitrobenzoic acids and derivatives Benzoic acid esters Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organonitrogen compounds Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Para-phthalic acid ester - Nitrobenzoate - Para_phthalic_acid - Benzoate ester - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic salt - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic cation - 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 |
| Molecular Weight | 225.150 g/mol |
|---|---|
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 225.027 Da |
| Monoisotopic Mass | 225.027 Da |
| Topological Polar Surface Area | 109.000 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 310.000 |
| 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 |
