(E)-1-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one , CAS No.908563-73-5

CAS: 908563-73-5 Cat. No.: E1247524 Molecular Weight: 321.14

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=CC(=C2)Br)O)F
• IUPAC Name: (E)-1-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one
• InChIKey: VWZFEBQBSWOAPD-XVNBXDOJSA-N
• INCHI: 1S/C15H10BrFO2/c16-11-4-8-15(19)13(9-11)14(18)7-3-10-1-5-12(17)6-2-10/h1-9,19H/b7-3+
• Molecular Weight: 321.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Hydroxychalcones
• Alternative Parents: Cinnamylphenols Cinnamic acids and derivatives Styrenes P-bromophenols Aryl ketones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Fluorobenzenes Bromobenzenes Aryl bromides Aryl fluorides Vinylogous acids Acryloyl compounds Enones Organobromides Organic oxides Hydrocarbon derivatives Organofluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-hydroxychalcone - Cinnamylphenol - Cinnamic acid or derivatives - Benzoyl - 4-halophenol - 4-bromophenol - Styrene - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Fluorobenzene - Halobenzene - Phenol - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Aryl bromide - Alpha,beta-unsaturated ketone - Vinylogous acid - Acryloyl-group - Enone - Ketone - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organofluoride - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
• 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: 321.140 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 319.985 Da
• Monoisotopic Mass: 319.985 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 337.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1