It may be used to synthesize ethyl 2-bromo-2′-nitrobenzoylacetate[1] and 4-hydroxy-2(1H)-quinolone.
| Pubchem Sid | 488196718 |
|---|---|
| Canonical Smiles | CCOC(=O)CC(=O)C1=CC=CC=C1[N+](=O)[O-] |
| IUPAC Name | ethyl 3-(2-nitrophenyl)-3-oxopropanoate |
| InChIKey | OWZNCVIBJQPNEF-UHFFFAOYSA-N |
| INCHI | 1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-5-3-4-6-9(8)12(15)16/h3-6H,2,7H2,1H3 |
| Isomeric SMILES | CCOC(=O)CC(=O)C1=CC=CC=C1[N+](=O)[O-] |
| WGK Germany | 3 |
| Molecular Weight | 237.21 |
| Reaxy-Rn | 2465649 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2465649&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 - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Nitrobenzenes Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Beta-keto acids and derivatives Fatty acid esters 1,3-dicarbonyl compounds Carboxylic acid esters Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organonitrogen compounds Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Nitrobenzene - Benzoyl - Nitroaromatic compound - Aryl alkyl ketone - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Keto acid - 1,3-dicarbonyl compound - Benzenoid - Fatty acyl - Organic nitro compound - C-nitro compound - Carboxylic acid ester - Organic oxoazanium - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic salt - Organic cation - Aromatic homomonocyclic compound |
| Description | 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 G2312230 | Certificate of Analysis | Apr 07, 2026 | E170767 |
| J2214587 | Certificate of Analysis | Jun 14, 2022 | E170767 |
| J2214588 | Certificate of Analysis | Jun 14, 2022 | E170767 |
| J2214708 | Certificate of Analysis | Jun 14, 2022 | E170767 |
| K2518019 | Certificate of Analysis | Jun 14, 2022 | E170767 |
| Melt Point(°C) | 30-34°C |
|---|---|
| Molecular Weight | 237.210 g/mol |
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 237.064 Da |
| Monoisotopic Mass | 237.064 Da |
| Topological Polar Surface Area | 89.200 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 309.000 |
| 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 |
