Ethyl 3-benzofuran-2-yl-3-oxo-propionate - ≥97% , CAS No.78917-44-9

CAS: 78917-44-9 Cat. No.: E727095 PubChem CID: 12777066

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC(=O)C1=CC2=CC=CC=C2O1
• IUPAC Name: ethyl 3-(1-benzofuran-2-yl)-3-oxopropanoate
• InChIKey: DBSJYHCDGBZOEP-UHFFFAOYSA-N
• INCHI: 1S/C13H12O4/c1-2-16-13(15)8-10(14)12-7-9-5-3-4-6-11(9)17-12/h3-7H,2,8H2,1H3
• Isomeric SMILES: CCOC(=O)CC(=O)C1=CC2=CC=CC=C2O1
• Alternate CAS: 78917-44-9
• PubChem CID: 12777066

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Aryl alkyl ketones Fatty acid esters Beta-keto acids and derivatives Benzenoids 1,3-dicarbonyl compounds Heteroaromatic compounds Furans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Aryl alkyl ketone - Aryl ketone - Beta-keto acid - Fatty acid ester - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Heteroaromatic compound - Furan - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Aldehyde - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: 232.230 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 232.074 Da
• Monoisotopic Mass: 232.074 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 300.000
• 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