≥95% 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.
| Canonical Smiles | C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)SC2=NC=NN2 |
|---|---|
| IUPAC Name | 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid |
| InChIKey | ZSODAIZBVSEAPW-UHFFFAOYSA-N |
| INCHI | 1S/C9H6N4O4S/c14-8(15)6-3-5(13(16)17)1-2-7(6)18-9-10-4-11-12-9/h1-4H,(H,14,15)(H,10,11,12) |
| Molecular Weight | 266.24 |
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 | Diarylthioethers O-sulfanylbenzoic acids Benzoic acids Nitrobenzenes Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Vinylogous thioesters Triazoles Heteroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic zwitterions Organonitrogen compounds Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitrobenzoate - Diarylthioether - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - Benzoic acid - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Benzoyl - Thiophenol ether - Vinylogous thioester - Azole - Heteroaromatic compound - 1,2,4-triazole - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxoazanium - Thioether - Organoheterocyclic compound - Organic 1,3-dipolar compound - Sulfenyl compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic zwitterion - Aromatic heteromonocyclic 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 | 266.240 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Exact Mass | 266.011 Da |
| Monoisotopic Mass | 266.011 Da |
| Topological Polar Surface Area | 150.000 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 337.000 |
| 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 |
