≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light,Argon charged 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.
| Sonrisas canónicas | COC(=O)C1=C(C(=CC=C1)N)[N+](=O)[O-] |
|---|---|
| IUPAC Name | methyl 3-amino-2-nitrobenzoate |
| InChIKey | BVWSKJRBYYNACC-UHFFFAOYSA-N |
| INCHI | 1S/C8H8N2O4/c1-14-8(11)5-3-2-4-6(9)7(5)10(12)13/h2-4H,9H2,1H3 |
| Isómeros SMILES | COC(=O)C1=C(C(=CC=C1)N)[N+](=O)[O-] |
| Peso molecular | 196.16 |
| Reaxy-Rn | 14198584 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14198584&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 |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzoic acids and derivatives |
| Alternative Parents | Aminobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Methyl esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Primary amines Organic salts Organic zwitterions |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - Aminobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Methyl ester - Amino acid or derivatives - 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 salt - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxide - Organic oxygen compound - Organic zwitterion - Aromatic homomonocyclic compound |
| Descripción | 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 |
| Peso molecular | 196.160 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 196.048 Da |
| Monoisotopic Mass | 196.048 Da |
| Topological Polar Surface Area | 98.100 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 238.000 |
| 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 |
