≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light 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.
| Canonical Smiles | CNC1=C(C=C(C=C1OC)C(=O)OC)[N+](=O)[O-] |
|---|---|
| IUPAC Name | methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate |
| InChIKey | YIRXEGUDDPQTBF-UHFFFAOYSA-N |
| INCHI | 1S/C10H12N2O5/c1-11-9-7(12(14)15)4-6(10(13)17-3)5-8(9)16-2/h4-5,11H,1-3H3 |
| Isomeric SMILES | CNC1=C(C=C(C=C1OC)C(=O)OC)[N+](=O)[O-] |
| PubChem CID | 86340167 |
| Molecular Weight | 240.21 |
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 | Nitrophenyl ethers M-methoxybenzoic acids and derivatives Aminobenzoic acids and derivatives Benzoic acid esters Aminophenyl ethers Methoxyanilines Phenylalkylamines Phenoxy compounds Anisoles Nitroaromatic compounds Benzoyl derivatives Methoxybenzenes Secondary alkylarylamines Alkyl aryl ethers Methyl esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic salts Organic oxides Organic zwitterions Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - M-methoxybenzoic acid or derivatives - Nitrophenyl ether - Benzoate ester - Aminobenzoic acid or derivatives - Nitrobenzene - Methoxyaniline - Aminophenyl ether - Methoxybenzene - Phenylalkylamine - Aniline or substituted anilines - Benzoyl - Phenoxy compound - Phenol ether - Anisole - Nitroaromatic compound - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Amino acid or derivatives - Carboxylic acid derivative - Organic 1,3-dipolar compound - Ether - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Organic oxygen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organic zwitterion - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organooxygen 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 |
| Molecular Weight | 240.210 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 240.075 Da |
| Monoisotopic Mass | 240.075 Da |
| Topological Polar Surface Area | 93.400 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 291.000 |
| 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 |
