Ethyl (4-nitrobenzoyl)acetate - ≥98% , CAS No.838-57-3

CAS: 838-57-3 Cat. No.: E156540 Summenformel: C₁₁H₁₁NO₅ Molekulargewicht: 237.21 Beilstein Registry Number: 10682 EG-Nummer: 212-656-7

GRADE & PURITY ≥98%

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

Shipped In

Normal

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Room temperature,Desiccated

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: CCOC(=O)CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
• WGK Deutschland: 2
• RTECS: AJ1073500
• Molekulargewicht: 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 86 °C
• Molekulargewicht: 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store in a cool place, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 838-57-3, the molecular formula is C11H11NO5, and the molecular weight is 237.21 g/mol. InChIKey NGRXSVFCLHVGKU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.