Ethyl 7-acetoxycoumarin-3-carboxylate - ≥98% , CAS No.13209-77-3

CAS: 13209-77-3 Cat. No.: E293421 Molecular Weight: 276.24148

GRADE & PURITY ≥98%

Synonyms

D95852 | 3,5-dichloro-biphenyl-3-carboxylicacid | Ethyl 7-acetoxy-2-oxo-2H-chromene-3-carboxylate | ethyl 7-acetyloxy-2-oxochromene-3-carboxylate | Ethyl 7-acetoxycoumarin-3-carboxylate | AKOS002252064 | SCHEMBL2394277 | STL564502 | FT-0706649 | AS-72467

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

D95852 | 3, 5-dichloro-biphenyl-3-carboxylicacid | Ethyl 7-acetoxy-2-oxo-2H-chromene-3-carboxylate | ethyl 7-acetyloxy-2-oxochromene-3-carboxylate | Ethyl 7-acetoxycoumarin-3-carboxylate | AKOS002252064 | SCHEMBL2394277 | STL564502 | FT-0706649 | AS-72467

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC2=C(C=C(C=C2)OC(=O)C)OC1=O
• IUPAC Name: ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
• InChIKey: SKVJGNVETVRDTL-UHFFFAOYSA-N
• INCHI: 1S/C14H12O6/c1-3-18-13(16)11-6-9-4-5-10(19-8(2)15)7-12(9)20-14(11)17/h4-7H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=CC2=C(C=C(C=C2)OC(=O)C)OC1=O
• Molecular Weight: 276.24148
• Reaxy-Rn: 288630
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=288630&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Dicarboxylic acids and derivatives Benzenoids Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Pyranone - Dicarboxylic acid or derivatives - Pyran - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: Sensitive to humidity
• Molecular Weight: 276.240 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 276.063 Da
• Monoisotopic Mass: 276.063 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 453.000
• 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