4-(Trifluoromethylthio)phenacyl bromide - ≥97% , CAS No.2003-11-4

CAS: 2003-11-4 Cat. No.: T977628 Molecular Weight: 299.110

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)CBr)SC(F)(F)F
• IUPAC Name: 2-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone
• InChIKey: AOPCAKLHOFQCSY-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrF3OS/c10-5-8(14)6-1-3-7(4-2-6)15-9(11,12)13/h1-4H,5H2
• Molecular Weight: 299.110

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 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Thiophenol ethers Benzoyl derivatives Aryl alkyl ketones Alkylarylthioethers Alpha-haloketones Trihalomethanes Sulfenyl compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Thiophenol ether - Aryl alkyl ketone - Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Trihalomethane - Sulfenyl compound - Thioether - Alkyl halide - Organic oxide - Alkyl fluoride - Organosulfur compound - Organofluoride - Organobromide - Organohalogen compound - Alkyl bromide - Halomethane - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl 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: 299.110 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 297.927 Da
• Monoisotopic Mass: 297.927 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 224.000
• 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