methyl (6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate - ≥97% , CAS No.500203-85-0

CAS: 500203-85-0 Cat. No.: M1053429 PubChem CID: 5396664

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)O)CC(=O)OC
• IUPAC Name: methyl 2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
• InChIKey: IJJCPMHDLTXVKA-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClO5/c1-6-7-3-9(14)10(15)5-11(7)19-13(17)8(6)4-12(16)18-2/h3,5,15H,4H2,1-2H3
• Isomeric SMILES: CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)O)CC(=O)OC
• PubChem CID: 5396664

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Methyl esters Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Aryl chloride - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Lactone - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• 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

• Molecular Weight: 282.670 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 282.03 Da
• Monoisotopic Mass: 282.03 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 431.000
• 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