Ethyl 3-(4-fluoro-2-nitrophenyl)-2-oxopropanoate - ≥95% , CAS No.346-43-0

CAS: 346-43-0 Cat. No.: E1289362 Molecular Weight: 255.2 PubChem CID: 69297797

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=O)CC1=C(C=C(C=C1)F)[N+](=O)[O-]
• IUPAC Name: ethyl 3-(4-fluoro-2-nitrophenyl)-2-oxopropanoate
• InChIKey: OGBNRURERWIWSA-UHFFFAOYSA-N
• INCHI: 1S/C11H10FNO5/c1-2-18-11(15)10(14)5-7-3-4-8(12)6-9(7)13(16)17/h3-4,6H,2,5H2,1H3
• Isomeric SMILES: CCOC(=O)C(=O)CC1=C(C=C(C=C1)F)[N+](=O)[O-]
• PubChem CID: 69297797
• Molecular Weight: 255.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpyruvic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpyruvic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyruvic acid derivatives
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Fatty acid esters Fluorobenzenes Aryl fluorides Alpha-keto acids and derivatives Ketones Carboxylic acid esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpyruvate - Nitrobenzene - Nitroaromatic compound - Fatty acid ester - Fluorobenzene - Halobenzene - Alpha-keto acid - Aryl fluoride - Aryl halide - Keto acid - Fatty acyl - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Ketone - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic 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

Chemical and Physical Properties

• Molecular Weight: 255.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 255.054 Da
• Monoisotopic Mass: 255.054 Da
• Topological Polar Surface Area: 89.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 341.000
• 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