≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Argon charged 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 | COC1=CC(=CC(=C1O)[N+](=O)[O-])C(=O)OC |
|---|---|
| IUPAC Name | methyl 4-hydroxy-3-methoxy-5-nitrobenzoate |
| InChIKey | ZQIHGTCQYHQBMY-UHFFFAOYSA-N |
| INCHI | 1S/C9H9NO6/c1-15-7-4-5(9(12)16-2)3-6(8(7)11)10(13)14/h3-4,11H,1-2H3 |
| Isomeric SMILES | COC1=CC(=CC(=C1O)[N+](=O)[O-])C(=O)OC |
| Molecular Weight | 227.18 |
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 | p-Hydroxybenzoic acid alkyl esters M-methoxybenzoic acids and derivatives Nitrophenyl ethers Methoxyphenols Nitrophenols Methoxyanilines Nitroaromatic compounds Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Methyl esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organic zwitterions Organonitrogen compounds Hydrocarbon derivatives Organic salts |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Nitrophenyl ether - M-methoxybenzoic acid or derivatives - Benzoate ester - Methoxyphenol - Nitrophenol - Methoxyaniline - Nitrobenzene - Anisole - Phenoxy compound - Nitroaromatic compound - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Phenol - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Organic zwitterion - 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 |
| Flash Point(°C) | 167.9 °C |
|---|---|
| Melt Point(°C) | 154-155 °C |
| Molecular Weight | 227.170 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 227.043 Da |
| Monoisotopic Mass | 227.043 Da |
| Topological Polar Surface Area | 102.000 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 276.000 |
| 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 |
