2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid - ≥95% , CAS No.812642-72-1

CAS: 812642-72-1 Cat. No.: E1019972 Peso molecular: 283.230

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC(=CC(=C1OC(C)C(=O)O)[N+](=O)[O-])C=O
• IUPAC Name: 2-(2-ethoxy-4-formyl-6-nitrophenoxy)propanoic acid
• InChIKey: ZCZIHDVSTSPBPF-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO7/c1-3-19-10-5-8(6-14)4-9(13(17)18)11(10)20-7(2)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)
• Peso molecular: 283.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass 2-phenoxypropionic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: 2-phenoxypropionic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenoxypropionic acids
• Alternative Parents: Phenoxyacetic acid derivatives Nitrophenyl ethers Nitrobenzaldehydes Phenoxy compounds Phenol ethers Benzaldehydes Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenoxypropionic acid - Nitrophenyl ether - Nitrobenzaldehyde - Phenoxyacetate - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzaldehyde - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxygen compound - Organic salt - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aldehyde - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid.
• 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

• Peso molecular: 283.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 283.069 Da
• Monoisotopic Mass: 283.069 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 367.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1