6-Bromo-7-fluorochroman-4-one - ≥95% , CAS No.1092350-30-5

CAS: 1092350-30-5 Cat. No.: B1342964 Molecular Weight: 245.04 PubChem CID: 79022215

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC2=CC(=C(C=C2C1=O)Br)F
• IUPAC Name: 6-bromo-7-fluoro-2,3-dihydrochromen-4-one
• InChIKey: HFZTWXBKOKADOI-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrFO2/c10-6-3-5-8(12)1-2-13-9(5)4-7(6)11/h3-4H,1-2H2
• Isomeric SMILES: C1COC2=CC(=C(C=C2C1=O)Br)F
• PubChem CID: 79022215
• Molecular Weight: 245.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Aryl alkyl ketones Alkyl aryl ethers Benzenoids Aryl fluorides Aryl bromides Oxacyclic compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Aryl bromide - Aryl fluoride - Aryl halide - Benzenoid - Ketone - Ether - Oxacycle - Organofluoride - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 245.040 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 243.954 Da
• Monoisotopic Mass: 243.954 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