6-Fluoro-4-hydroxycoumarin - ≥98%(GC)(T) , CAS No.1994-13-4

CAS: 1994-13-4 Cat. No.: F156587 Molecular Weight: 180.13 EC Number: 811-034-8

GRADE & PURITY ≥98%(GC)(T)

Synonyms

AKOS002666461 | F2100-0057 | SY050873 | C73780 | 6-fluoro-2-hydroxy-4h-chromen-4-one | 6-Fluoro-4-hydroxycoumarin | A18405 | F0906 | Z1255356740 | MFCD03094006 | NS-01558 | 2H-1-Benzopyran-2-one, 6-fluoro-4-hydroxy- | 6-Fluoro-4-hydroxy coumarin | SCHEMBL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS002666461 | F2100-0057 | SY050873 | C73780 | 6-fluoro-2-hydroxy-4h-chromen-4-one | 6-Fluoro-4-hydroxycoumarin | A18405 | F0906 | Z1255356740 | MFCD03094006 | NS-01558 | 2H-1-Benzopyran-2-one, 6-fluoro-4-hydroxy- | 6-Fluoro-4-hydroxy coumarin | SCHEMBL

Specifications & Purity

≥98%(GC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Pubchem Sid: 488201708
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201708
• Canonical Smiles: C1=CC2=C(C=C1F)C(=CC(=O)O2)O
• IUPAC Name: 6-fluoro-4-hydroxychromen-2-one
• InChIKey: JCOYNGQUPPGRNB-UHFFFAOYSA-N
• INCHI: 1S/C9H5FO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H
• Isomeric SMILES: C1=CC2=C(C=C1F)C(=CC(=O)O2)O
• Molecular Weight: 180.13
• Reaxy-Rn: 1311154
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1311154&ln=

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: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Aryl fluorides Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Pyranone - Aryl fluoride - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 249 °C(dec.)
• Molecular Weight: 180.130 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 180.022 Da
• Monoisotopic Mass: 180.022 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 262.000
• 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