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· · COA & SDS available for every product · Same-day shipping on in-stock items Ethyl (4-nitrobenzoyl)acetate - ≥98% , CAS No.838-57-3
Synonyms
Benzenepropanoic acid, 4-nitro-.beta.-oxo-, ethyl ester | Ethyl (4-nitrobenzoyl)acetate | MFCD00007357 | N0513 | 4-10-00-02759 (Beilstein Handbook Reference) | NSC 62134 | UNII-E9KY7LH3TA | AC-17238 | SCHEMBL276340 | A840669 | AKOS000119352 | SY078786 | E
Storage
Room temperature,Desiccated,Cool
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Why this grade ≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature,Desiccated,Cool Ships Normal Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
Benzenepropanoic acid, 4-nitro-.beta.-oxo-, ethyl ester | Ethyl (4-nitrobenzoyl)acetate | MFCD00007357 | N0513 | 4-10-00-02759 (Beilstein Handbook Reference) | NSC 62134 | UNII-E9KY7LH3TA | AC-17238 | SCHEMBL276340 | A840669 | AKOS000119352 | SY078786 | E
Specifications & Purity
≥98%
Storage
Room temperature, Desiccated, Cool
Names and Identifiers Canonical Smiles CCOC(=O)CC(=O)C1=CC=C(C=C1)[N+](=O)[O-] IUPAC Name ethyl 3-(4-nitrophenyl)-3-oxopropanoate InChIKey NGRXSVFCLHVGKU-UHFFFAOYSA-N INCHI 1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3 Isomeric SMILES CCOC(=O)CC(=O)C1=CC=C(C=C1)[N+](=O)[O-] WGK Germany 2 RTECS AJ1073500 Molecular Weight 237.21 Beilstein 10682 Reaxy-Rn 1124763 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1124763&ln=
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification 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 Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Beta-keto acids and derivatives 1,3-dicarbonyl compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives 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 - C-nitro compound - Carboxylic acid ester - Organic nitro compound - 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 - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - 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 Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Melt Point(°C) 86 °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 301.000 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
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