3-(2-bromophenoxy)-7-methoxy-4H-chromen-4-one , CAS No.303119-06-4

CAS: 303119-06-4 Cat. No.: B975982 Molecular Weight: 347.160

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C(=O)C(=CO2)OC3=CC=CC=C3Br
• IUPAC Name: 3-(2-bromophenoxy)-7-methoxychromen-4-one
• InChIKey: OXAGLMPUASEGAP-UHFFFAOYSA-N
• INCHI: 1S/C16H11BrO4/c1-19-10-6-7-11-14(8-10)20-9-15(16(11)18)21-13-5-3-2-4-12(13)17/h2-9H,1H3
• Molecular Weight: 347.160

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: Diarylethers Phenoxy compounds Anisoles Pyranones and derivatives Bromobenzenes Alkyl aryl ethers Aryl bromides Heteroaromatic compounds Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Diaryl ether - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Pyranone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Ether - Organobromide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - 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: 347.160 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 345.984 Da
• Monoisotopic Mass: 345.984 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 423.000
• 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