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

CAS: 19484-57-2 Cat. No.: C153982 Summenformel: C₉H₅ClO₃ Molekulargewicht: 196.59 EG-Nummer: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥97%(HPLC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%(HPLC)

Namen und Kennungen

Pubchem Sid

504771369

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771369

Kanonisches Lächeln

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

Isomere SMILES

C1=CC2=C(C=C1Cl)C(=CC(=O)O2)O

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 291°C
• Molekulargewicht: 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