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

CAS: 13099-95-1 Cat. No.: E679624 Summenformel: C₁₁H₁₀O₄ Molekulargewicht: 206.19 PubChem CID: 4104819

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

528756275

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528756275

Kanonisches Lächeln

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

Isomere SMILES

CCOC(=O)C1C(=O)C2=CC=CC=C2O1

PubChem CID

4104819

Molekulargewicht

206.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light sensitive
• Molekulargewicht: 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