≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | CC1=C(C(=C(C=C1)C(=O)O)[N+](=O)[O-])O |
|---|---|
| IUPAC Name | 3-hydroxy-4-methyl-2-nitrobenzoic acid |
| InChIKey | HEKGHQKEERXLOI-UHFFFAOYSA-N |
| INCHI | 1S/C8H7NO5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12) |
| Isomeric SMILES | CC1=C(C(=C(C=C1)C(=O)O)[N+](=O)[O-])O |
| Molecular Weight | 197.15 |
| Reaxy-Rn | 2696046 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2696046&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 | Nitrophenols Hydroxybenzoic acid derivatives Benzoic acids Nitrotoluenes Nitrobenzenes Ortho cresols Benzoyl derivatives Nitroaromatic compounds 1-hydroxy-4-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - Hydroxybenzoic acid - Nitrophenol - Benzoic acid - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - O-cresol - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Toluene - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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 |
| Melt Point(°C) | 185-187°C |
|---|---|
| Molecular Weight | 197.140 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 197.032 Da |
| Monoisotopic Mass | 197.032 Da |
| Topological Polar Surface Area | 103.000 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 249.000 |
| 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 |
