≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated 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 | C1=CN(N=C1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 3-nitro-4-pyrazol-1-ylbenzoic acid |
| InChIKey | YPKLOOQBMQJXKS-UHFFFAOYSA-N |
| INCHI | 1S/C10H7N3O4/c14-10(15)7-2-3-8(9(6-7)13(16)17)12-5-1-4-11-12/h1-6H,(H,14,15) |
| Isomeric SMILES | C1=CN(N=C1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-] |
| PubChem CID | 1483731 |
| Molecular Weight | 233.18 |
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 | Phenylpyrazoles Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Heteroaromatic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organic zwitterions |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitrobenzoate - Phenylpyrazole - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Azole - Heteroaromatic compound - Pyrazole - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Organic oxide - 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 |
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| Molecular Weight | 233.180 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 233.044 Da |
| Monoisotopic Mass | 233.044 Da |
| Topological Polar Surface Area | 101.000 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 317.000 |
| 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 |
