2-(3-Cyanophenyl)-4'-trifluoromethylacetophenone - ≥95% , CAS No.898784-55-9

CAS: 898784-55-9 Cat. No.: C957498 Molecular Weight: 289.26 PubChem CID: 24723937

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C#N)CC(=O)C2=CC=C(C=C2)C(F)(F)F
• IUPAC Name: 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
• InChIKey: OSLQVNOWVWVLRA-UHFFFAOYSA-N
• INCHI: 1S/C16H10F3NO/c17-16(18,19)14-6-4-13(5-7-14)15(21)9-11-2-1-3-12(8-11)10-20/h1-8H,9H2
• Isomeric SMILES: C1=CC(=CC(=C1)C#N)CC(=O)C2=CC=C(C=C2)C(F)(F)F
• PubChem CID: 24723937
• Molecular Weight: 289.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Alkyl-phenylketones Trifluoromethylbenzenes Benzoyl derivatives Benzonitriles Aryl alkyl ketones Nitriles Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Trifluoromethylbenzene - Phenylketone - Benzonitrile - Benzoyl - Aryl alkyl ketone - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Ketone - Nitrile - Carbonitrile - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Cyanide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 289.250 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 289.071 Da
• Monoisotopic Mass: 289.071 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 415.000
• 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