≥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 | CC1=CC=C(C=C1)C=CC(=O)C2=CC(=CC=C2)[N+](=O)[O-] |
|---|---|
| IUPAC Name | (E)-3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one |
| InChIKey | CDRXRUCMKRIPTF-MDZDMXLPSA-N |
| INCHI | 1S/C16H13NO3/c1-12-5-7-13(8-6-12)9-10-16(18)14-3-2-4-15(11-14)17(19)20/h2-11H,1H3/b10-9+ |
| Isomeric SMILES | CC1=CC=C(C=C1)/C=C/C(=O)C2=CC(=CC=C2)[N+](=O)[O-] |
| PubChem CID | 5712223 |
| Molecular Weight | 267.29 |
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 | Phenylpropanoids and polyketides |
| Class | Linear 1,3-diarylpropanoids |
| Subclass | Chalcones and dihydrochalcones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Retrochalcones |
| Alternative Parents | Cinnamic acids and derivatives Nitrobenzenes Styrenes Aryl ketones Benzoyl derivatives Nitroaromatic compounds Toluenes Acryloyl compounds Enones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Retrochalcone - Cinnamic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Styrene - Aryl ketone - Toluene - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Organic nitro compound - C-nitro compound - Ketone - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. |
| External Descriptors | Not available |
| Molecular Weight | 267.280 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 267.09 Da |
| Monoisotopic Mass | 267.09 Da |
| Topological Polar Surface Area | 62.900 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 378.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
