8-bromo-6-chloro-2,3-dihydro-4H-chromen-4-one - ≥95% , CAS No.890839-47-1

CAS: 890839-47-1 Cat. No.: B1360943 Peso molecular: 261.51 PubChem CID: 43155003

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1COC2=C(C1=O)C=C(C=C2Br)Cl
• IUPAC Name: 8-bromo-6-chloro-2,3-dihydrochromen-4-one
• InChIKey: YSDPWUIFEAAHIG-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrClO2/c10-7-4-5(11)3-6-8(12)1-2-13-9(6)7/h3-4H,1-2H2
• Isómeros SMILES: C1COC2=C(C1=O)C=C(C=C2Br)Cl
• PubChem CID: 43155003
• Peso molecular: 261.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Aryl alkyl ketones Alkyl aryl ethers Benzenoids Aryl chlorides Aryl bromides Oxacyclic compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Aryl bromide - Aryl chloride - Aryl halide - Benzenoid - Ketone - Ether - Oxacycle - Organochloride - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 261.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 259.924 Da
• Monoisotopic Mass: 259.924 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 222.000
• 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