≥97% 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=CC2=NNC(=C2C(=C1)C#N)C=O |
|---|---|
| IUPAC Name | 3-formyl-2H-indazole-4-carbonitrile |
| InChIKey | KVSWGCCMZUFBAO-UHFFFAOYSA-N |
| INCHI | 1S/C9H5N3O/c10-4-6-2-1-3-7-9(6)8(5-13)12-11-7/h1-3,5H,(H,11,12) |
| Isomeric SMILES | C1=CC2=NNC(=C2C(=C1)C#N)C=O |
| Alternate CAS | 797804-56-9 |
| PubChem CID | 23033416 |
| Molecular Weight | 171.16 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzopyrazoles |
| Subclass | Indazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indazoles |
| Alternative Parents | Aryl-aldehydes Benzenoids Pyrazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzopyrazole - Indazole - Aryl-aldehyde - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Organic oxide - Cyanide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aldehyde - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. |
| External Descriptors | Not available |
| Molecular Weight | 171.160 g/mol |
|---|---|
| XLogP3 | 1.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 171.043 Da |
| Monoisotopic Mass | 171.043 Da |
| Topological Polar Surface Area | 69.500 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 257.000 |
| 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 |
