2-(4-((Trifluoromethyl)thio)phenyl)acetonitrile - ≥98% , CAS No.70124-90-2

CAS: 70124-90-2 Cat. No.: T700989 Molecular Weight: 217.21 EC Number: 623-135-2 PubChem CID: 2777905

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CC#N)SC(F)(F)F
• IUPAC Name: 2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile
• InChIKey: HZIDFDPCOAUCGK-UHFFFAOYSA-N
• INCHI: 1S/C9H6F3NS/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
• Isomeric SMILES: C1=CC(=CC=C1CC#N)SC(F)(F)F
• PubChem CID: 2777905
• Molecular Weight: 217.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Trihalomethanes Sulfenyl compounds Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Aryl thioether - Thiophenol ether - Alkylarylthioether - Trihalomethane - Carbonitrile - Nitrile - Thioether - Sulfenyl compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organopnictogen compound - Organic nitrogen compound - Halomethane - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by 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: 217.210 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 217.017 Da
• Monoisotopic Mass: 217.017 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 222.000
• 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