6-Chloro-4-hydroxycoumarin - ≥97%(HPLC) , CAS No.19484-57-2

CAS: 19484-57-2 Cat. No.: C153982 Peso molecular: 196.59 Número EC: 625-515-3

GRADE & PURITY ≥97%(HPLC)

Synonyms

6-Chloro-4-hydroxycoumarin, 97% | 6-Chloro-4-hydroxycumarine | AKOS015900200 | MFCD00239399 | J-012616 | 2H-1-Benzopyran-2-one,6-chloro-4-hydroxy- | 4-hydroxy-6-chloro-2H-chromen-2-one | 6-Chlor-4-oxy-cumarin | 6-chloro-4-hydroxy-2H-chromen-2-one | A18387

Storage

Room temperature

Shipped In

Normal

Descripción general

6-Chloro-4-hydroxycoumarin is a substituted 4-hydroxycoumarin. It participates in the Fe/Acetic acid (AcOH) catalyzed synthesis of various biologically active compounds.

Specifications

Sinónimos

6-Chloro-4-hydroxycoumarin, 97% | 6-Chloro-4-hydroxycumarine | AKOS015900200 | MFCD00239399 | J-012616 | 2H-1-Benzopyran-2-one, 6-chloro-4-hydroxy- | 4-hydroxy-6-chloro-2H-chromen-2-one | 6-Chlor-4-oxy-cumarin | 6-chloro-4-hydroxy-2H-chromen-2-one | A18387

Especificaciones y pureza

≥97%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504771369
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771369
• Sonrisas canónicas: C1=CC2=C(C=C1Cl)C(=CC(=O)O2)O
• IUPAC Name: 6-chloro-4-hydroxychromen-2-one
• InChIKey: HUMZENGQNOATEQ-UHFFFAOYSA-N
• INCHI: 1S/C9H5ClO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H
• Isómeros SMILES: C1=CC2=C(C=C1Cl)C(=CC(=O)O2)O
• WGK Alemania: 3
• Peso molecular: 196.59
• Reaxy-Rn: 1243180
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1243180&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Aryl chlorides Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Pyranone - Aryl chloride - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 291°C
• Peso molecular: 196.580 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 195.993 Da
• Monoisotopic Mass: 195.993 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