4-(Chloromethyl)-6,7-dihydroxy-2-benzopyrone - ≥95% , CAS No.85029-91-0

CAS: 85029-91-0 Cat. No.: C1069166 EC Number: 285-114-0 PubChem CID: 5417221

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C2=CC(=C(C=C2OC1=O)O)O)CCl
• IUPAC Name: 4-(chloromethyl)-6,7-dihydroxychromen-2-one
• InChIKey: MXYJYDJSJKEKSN-UHFFFAOYSA-N
• INCHI: 1S/C10H7ClO4/c11-4-5-1-10(14)15-9-3-8(13)7(12)2-6(5)9/h1-3,12-13H,4H2
• Isomeric SMILES: C1=C(C2=CC(=C(C=C2OC1=O)O)O)CCl
• Alternate CAS: 85029-91-0
• PubChem CID: 5417221

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: 6,7-dihydroxycoumarins
• Alternative Parents: 7-hydroxycoumarins 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6,7-dihydroxycoumarin - 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - Alkyl halide - Alkyl chloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively.
• 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: 226.610 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 226.003 Da
• Monoisotopic Mass: 226.003 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 302.000
• 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