Methyl 4-oxochroman-6-carboxylate - ≥95% , CAS No.41118-19-8

CAS: 41118-19-8 Cat. No.: M731158 Peso molecular: 206.19 PubChem CID: 23513066

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 1.2

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC2=C(C=C1)OCCC2=O
• IUPAC Name: methyl 4-oxo-2,3-dihydrochromene-6-carboxylate
• InChIKey: LVJGGWLNOHXSKZ-UHFFFAOYSA-N
• INCHI: 1S/C11H10O4/c1-14-11(13)7-2-3-10-8(6-7)9(12)4-5-15-10/h2-3,6H,4-5H2,1H3
• Isómeros SMILES: COC(=O)C1=CC2=C(C=C1)OCCC2=O
• PubChem CID: 23513066
• Peso molecular: 206.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Aryl alkyl ketones Alkyl aryl ethers Benzenoids Methyl esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Benzenoid - Methyl ester - Ketone - Carboxylic acid ester - Ether - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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

• Peso molecular: 206.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• 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: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1