≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature 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.
| Pubchem Sid | 488190031 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488190031 |
| Canonical Smiles | CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)O |
| IUPAC Name | 2-methyl-5-nitrobenzoic acid |
| InChIKey | DJRFJAVPROZZFL-UHFFFAOYSA-N |
| INCHI | 1S/C8H7NO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11) |
| Isomeric SMILES | CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)O |
| WGK Germany | 3 |
| UN Number | 2811 |
| Packing Group | I |
| Molecular Weight | 181.15 |
| Beilstein | 2451300 |
| Reaxy-Rn | 2451300 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2451300&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 | Nitrotoluenes Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - Toluene - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 C1816049 | Certificate of Analysis | Oct 14, 2025 | M158293 |
| C1816048 | Certificate of Analysis | Oct 14, 2025 | M158293 |
| J22111182 | Certificate of Analysis | Sep 05, 2022 | M158293 |
| J22111246 | Certificate of Analysis | Sep 05, 2022 | M158293 |
| J22111288 | Certificate of Analysis | Sep 05, 2022 | M158293 |
| J22111295 | Certificate of Analysis | Sep 05, 2022 | M158293 |
| J22111296 | Certificate of Analysis | Sep 05, 2022 | M158293 |
| D2320245 | Certificate of Analysis | Jan 22, 2022 | M158293 |
| Solubility | Soluble in Methanol |
|---|---|
| Melt Point(°C) | 177-180 °C |
| Molecular Weight | 181.150 g/mol |
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 181.038 Da |
| Monoisotopic Mass | 181.038 Da |
| Topological Polar Surface Area | 83.100 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 223.000 |
| 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 |
