5-Amino-2-((3-(trifluoromethyl)phenyl)thio)benzonitrile - ≥95% , CAS No.320421-51-0

CAS: 320421-51-0 Cat. No.: A692862 Peso molecular: 294.3 PubChem CID: 2737738

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)SC2=C(C=C(C=C2)N)C#N)C(F)(F)F
• IUPAC Name: 5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile
• InChIKey: UIXJHGHFWHSBEZ-UHFFFAOYSA-N
• INCHI: 1S/C14H9F3N2S/c15-14(16,17)10-2-1-3-12(7-10)20-13-5-4-11(19)6-9(13)8-18/h1-7H,19H2
• Isómeros SMILES: C1=CC(=CC(=C1)SC2=C(C=C(C=C2)N)C#N)C(F)(F)F
• PubChem CID: 2737738
• Peso molecular: 294.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Trifluoromethylbenzenes Thiophenol ethers Benzonitriles Aniline and substituted anilines Sulfenyl compounds Nitriles Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Trifluoromethylbenzene - Benzonitrile - Thiophenol ether - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Nitrile - Carbonitrile - Organic nitrogen compound - Alkyl halide - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 78-80°
• Peso molecular: 294.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 294.044 Da
• Monoisotopic Mass: 294.044 Da
• Topological Polar Surface Area: 75.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 376.000
• 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