(4-Nitrobenzoil)acetato de etilo - ≥98% , CAS No.838-57-3

CAS: 838-57-3 Cat. No.: E156540 Fórmula: C₁₁H₁₁NO₅ Peso molecular: 237.21 Beilstein Registry Number: 10682 Número EC: 212-656-7

GRADE & PURITY ≥98%

Synonyms

Ácido bencenopropanoico, 4-nitro-.beta.-oxo-, éster etílico | (4-nitrobenzoil)acetato de etilo | MFCD00007357 | N0513 | 4-10-00-02759 (Referencia del Manual Beilstein) | NSC 62134 | UNII-E9KY7LH3TA | AC-17238 | SCHEMBL276340 | A840669 | AKOS000119352 | SY

Storage

Room temperature,Desiccated

Shipped In

Normal

Descripción general

Reactante implicado en:

- Síntesis de β-1,3-dicarbonil aldehídos mediante oxidación

- Condensación de Knoevenagel utilizando un catalizador de lisina

- Cicloisomerización para la síntesis de furanos trisustituidos

- Fluoración por HF y yodosilbenceno

- Reacciones intramoleculares de adición de Michael para la síntesis de bencilbutirolactonas

- Síntesis de dioles mediante reducción de cetoésteres aromáticos y alifáticos

- Reacciones de acoplamiento cruzado para la síntesis estereoselectiva de 1,4-enediones asimétricos

Specifications

Sinónimos

Ácido bencenopropanoico, 4-nitro-.beta.-oxo-, éster etílico | (4-nitrobenzoil)acetato de etilo | MFCD00007357 | N0513 | 4-10-00-02759 (Referencia del Manual Beilstein) | NSC 62134 | UNII-E9KY7LH3TA | AC-17238 | SCHEMBL276340 | A840669 | AKOS000119352 | SY

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature,Desiccated

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

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

Isómeros SMILES

CCOC(=O)CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

WGK Alemania

2

RTECS

AJ1073500

Peso molecular

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
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 86 °C
• Peso molecular: 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

Preguntas frecuentes

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.