3-(2-Chloro-4-fluorobenzoyl)thiophene , CAS No.898771-41-0

CAS: 898771-41-0 Cat. No.: C989017 Molecular Weight: 240.68 PubChem CID: 24723411

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)Cl)C(=O)C2=CSC=C2
• IUPAC Name: (2-chloro-4-fluorophenyl)-thiophen-3-ylmethanone
• InChIKey: RUVOXBMRINTMAL-UHFFFAOYSA-N
• INCHI: 1S/C11H6ClFOS/c12-10-5-8(13)1-2-9(10)11(14)7-3-4-15-6-7/h1-6H
• Isomeric SMILES: C1=CC(=C(C=C1F)Cl)C(=O)C2=CSC=C2
• PubChem CID: 24723411
• Molecular Weight: 240.68

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 Chlorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides Heteroaromatic compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - 3-aroylthiophene - Benzoyl - Thiophene carboxylic acid or derivatives - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous halide - Thiophene - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organochloride - Organohalogen compound - 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: 240.680 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 239.981 Da
• Monoisotopic Mass: 239.981 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 249.000
• 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