6,8-Difluoro-7-hydroxy-4-methylcoumarin , CAS No.215868-23-8

CAS: 215868-23-8 Cat. No.: D1332119 PubChem CID: 10176707

Storage

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Shipped In

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)OC2=C(C(=C(C=C12)F)O)F
• IUPAC Name: 6,8-difluoro-7-hydroxy-4-methylchromen-2-one
• InChIKey: LLENVBUPWUQAGL-UHFFFAOYSA-N
• INCHI: 1S/C10H6F2O3/c1-4-2-7(13)15-10-5(4)3-6(11)9(14)8(10)12/h2-3,14H,1H3
• Isomeric SMILES: CC1=CC(=O)OC2=C(C(=C(C=C12)F)O)F
• Alternate CAS: 215868-23-8
• PubChem CID: 10176707
• MeSH Entry Terms: 6,8-difluoro-4-methylumbelliferone;6,8-difluoro-4-methylumbelliferyl sulfate;DiFMUS

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 O-fluorophenols Pyranones and derivatives Aryl fluorides Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 2-fluorophenol - Pyranone - Aryl fluoride - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Organoheterocyclic compound - Oxacycle - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - 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: hydroxycoumarin

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: 212.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 212.029 Da
• Monoisotopic Mass: 212.029 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 316.000
• 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