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

CAS: 13099-95-1 Cat. No.: E679624 Peso molecular: 206.19 PubChem CID: 4104819

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CCOC(=O)C1C(=O)C2=CC=CC=C2O1
• PubChem CID: 4104819
• Peso molecular: 206.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: light sensitive
• Peso molecular: 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