3-(2,4-Difluorobenzoyl)thiophene , CAS No.898771-60-3

CAS: 898771-60-3 Cat. No.: D989019 Molecular Weight: 224.22 PubChem CID: 24723419

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)F)C(=O)C2=CSC=C2
• IUPAC Name: (2,4-difluorophenyl)-thiophen-3-ylmethanone
• InChIKey: DGIMSOFJTUIJKO-UHFFFAOYSA-N
• INCHI: 1S/C11H6F2OS/c12-8-1-2-9(10(13)5-8)11(14)7-3-4-15-6-7/h1-6H
• Isomeric SMILES: C1=CC(=C(C=C1F)F)C(=O)C2=CSC=C2
• PubChem CID: 24723419
• Molecular Weight: 224.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: 3-aroylthiophenes Thiophene carboxylic acids and derivatives Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Heteroaromatic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - 3-aroylthiophene - Benzoyl - Thiophene carboxylic acid or derivatives - Halobenzene - Fluorobenzene - Benzenoid - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Vinylogous halide - Thiophene - Heteroaromatic compound - Organoheterocyclic compound - Organic oxide - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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: 224.230 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 224.011 Da
• Monoisotopic Mass: 224.011 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 247.000
• 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