≥95% 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.
| Canonical Smiles | CC(=O)C1=NC=NC=C1 |
|---|---|
| IUPAC Name | 1-pyrimidin-4-ylethanone |
| InChIKey | UZKADDSUUBRMKO-UHFFFAOYSA-N |
| INCHI | 1S/C6H6N2O/c1-5(9)6-2-3-7-4-8-6/h2-4H,1H3 |
| Isomeric SMILES | CC(=O)C1=NC=NC=C1 |
| Alternate CAS | 39870-05-8 |
| PubChem CID | 538060 |
| Molecular Weight | 122.12 |
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 |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 J2430327 | Certificate of Analysis | Sep 23, 2024 | E697974 |
| J2430328 | Certificate of Analysis | Sep 23, 2024 | E697974 |
| J2430329 | Certificate of Analysis | Sep 23, 2024 | E697974 |
| J2430331 | Certificate of Analysis | Sep 23, 2024 | E697974 |
| J2430332 | Certificate of Analysis | Sep 23, 2024 | E697974 |
| J2430334 | Certificate of Analysis | Sep 23, 2024 | E697974 |
| Molecular Weight | 122.120 g/mol |
|---|---|
| XLogP3 | 0.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 122.048 Da |
| Monoisotopic Mass | 122.048 Da |
| Topological Polar Surface Area | 42.900 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 114.000 |
| 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 |
