2-Ethoxycarbonyl-3-coumaranone - ≥97% , CAS No.13099-95-1

CAS: 13099-95-1 Cat. No.: E679624 Molecular Weight: 206.19 PubChem CID: 4104819

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1C(=O)C2=CC=CC=C2O1
• IUPAC Name: ethyl 3-oxo-1-benzofuran-2-carboxylate
• InChIKey: XWUJHOIEDXGRML-UHFFFAOYSA-N
• INCHI: 1S/C11H10O4/c1-2-14-11(13)10-9(12)7-5-3-4-6-8(7)15-10/h3-6,10H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1C(=O)C2=CC=CC=C2O1
• PubChem CID: 4104819
• Molecular Weight: 206.19

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: Coumarans Aryl alkyl ketones Alkyl aryl ethers Benzenoids 1,3-dicarbonyl compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Coumaran - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Benzenoid - 1,3-dicarbonyl compound - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Ether - Oxacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Aldehyde - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen 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

• Sensitivity: light sensitive
• Molecular Weight: 206.190 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 206.058 Da
• Monoisotopic Mass: 206.058 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 274.000
• 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