≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C 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.
| Sonrisas canónicas | C1=CC(=CC=C1C(=O)CC#N)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 3-(4-nitrophenyl)-3-oxopropanenitrile |
| InChIKey | DXYPCBNFJFSXFY-UHFFFAOYSA-N |
| INCHI | 1S/C9H6N2O3/c10-6-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-4H,5H2 |
| Isómeros SMILES | C1=CC(=CC=C1C(=O)CC#N)[N+](=O)[O-] |
| PubChem CID | 591459 |
| Peso molecular | 190.16 |
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 | Organic oxygen compounds |
| Clase | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
| Peso molecular | 190.160 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 190.038 Da |
| Monoisotopic Mass | 190.038 Da |
| Topological Polar Surface Area | 86.700 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 278.000 |
| 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 |
