3,4,5-Trifluorobenzoylacetonitrile - ≥97% , CAS No.842140-50-5

CAS: 842140-50-5 Cat. No.: T1051271 Molecular Weight: 199.132 PubChem CID: 2760706

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1F)F)F)C(=O)CC#N
• IUPAC Name: 3-oxo-3-(3,4,5-trifluorophenyl)propanenitrile
• InChIKey: BRAUWLHJOAFANC-UHFFFAOYSA-N
• INCHI: 1S/C9H4F3NO/c10-6-3-5(8(14)1-2-13)4-7(11)9(6)12/h3-4H,1H2
• Isomeric SMILES: C1=C(C=C(C(=C1F)F)F)C(=O)CC#N
• PubChem CID: 2760706
• Molecular Weight: 199.132

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: Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Nitriles Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Halobenzene - Fluorobenzene - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Aryl halide - Nitrile - Carbonitrile - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - 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: 199.130 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 199.024 Da
• Monoisotopic Mass: 199.024 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 260.000
• 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