Ethyl 3-(4-methoxy-3-nitrophenyl)-3-oxopropanoate - ≥98% , CAS No.169739-78-0

CAS: 169739-78-0 Cat. No.: E1224927 Molecular Weight: 267.23

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC(=O)C1=CC(=C(C=C1)OC)[N+](=O)[O-]
• IUPAC Name: ethyl 3-(4-methoxy-3-nitrophenyl)-3-oxopropanoate
• InChIKey: RTEYPZFDMUKVOT-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO6/c1-3-19-12(15)7-10(14)8-4-5-11(18-2)9(6-8)13(16)17/h4-6H,3,7H2,1-2H3
• Molecular Weight: 267.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• 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: Nitrophenyl ethers Methoxyanilines Anisoles Phenoxy compounds Aryl alkyl ketones Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Beta-keto acids and derivatives Fatty acid esters 1,3-dicarbonyl compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic salts Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrophenyl ether - Nitrobenzene - Methoxyaniline - Anisole - Phenoxy compound - Nitroaromatic compound - Benzoyl - Phenol ether - Methoxybenzene - Aryl alkyl ketone - Alkyl aryl ether - Beta-keto acid - Fatty acid ester - Fatty acyl - Monocyclic benzene moiety - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic zwitterion - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 267.230 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 267.074 Da
• Monoisotopic Mass: 267.074 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 351.000
• 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