≥95% 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 | COC(=O)CC(=O)C1=CC(=CN=C1)Br |
|---|---|
| IUPAC Name | methyl 3-(5-bromopyridin-3-yl)-3-oxopropanoate |
| InChIKey | YVDRZMXIMURBFZ-UHFFFAOYSA-N |
| INCHI | 1S/C9H8BrNO3/c1-14-9(13)3-8(12)6-2-7(10)5-11-4-6/h2,4-5H,3H2,1H3 |
| Isomeric SMILES | COC(=O)CC(=O)C1=CC(=CN=C1)Br |
| Molecular Weight | 258.08 |
| Reaxy-Rn | 9552706 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9552706&ln= |
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 | Fatty acid esters Beta-keto acids and derivatives Pyridines and derivatives Aryl bromides 1,3-dicarbonyl compounds Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Beta-keto acid - Fatty acid ester - Aryl bromide - Aryl halide - Keto acid - Pyridine - 1,3-dicarbonyl compound - Fatty acyl - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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 |
| Melt Point(°C) | 93-94 |
|---|---|
| Molecular Weight | 258.070 g/mol |
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 256.969 Da |
| Monoisotopic Mass | 256.969 Da |
| Topological Polar Surface Area | 56.300 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 232.000 |
| 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 |
