Acetato de etil2-(4-formil-2-nitrofenoxi) - ≥96% , CAS No.420786-61-4

CAS: 420786-61-4 Cat. No.: E709606 PubChem CID: 5305379

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥96%

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)COC1=C(C=C(C=C1)C=O)[N+](=O)[O-]
• IUPAC Name: ethyl 2-(4-formyl-2-nitrophenoxy)acetate
• InChIKey: LJLACWKNDNQPQD-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO6/c1-2-17-11(14)7-18-10-4-3-8(6-13)5-9(10)12(15)16/h3-6H,2,7H2,1H3
• SMILES isoméricas: CCOC(=O)COC1=C(C=C(C=C1)C=O)[N+](=O)[O-]
• CAS alternativo: 420786-61-4
• PubChem CID: 5305379

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Nitrophenyl ethers Nitrobenzaldehydes Phenoxy compounds Phenol ethers Benzaldehydes Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Nitrobenzaldehyde - Phenoxyacetate - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzaldehyde - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aldehyde - Organic cation - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Propriedades químicas e físicas

• Peso molecular: 253.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 253.059 Da
• Monoisotopic Mass: 253.059 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 313.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 420786-61-4. InChIKey LJLACWKNDNQPQD-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.