2-((4-Fluorophenyl)thio)acetonitrile - ≥95% , CAS No.18527-21-4

CAS: 18527-21-4 Cat. No.: T698169 Fórmula: C₈H₆FNS Peso molecular: 167.21 Número CE: 670-573-5 PubChem CID: 581375

GRADE & PURITY ≥95%

Storage

Room temperature

Visão geral

(4-Fluorophenylthio)acetonitrile is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. (4-Fluorophenylthio)acetonitrile provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

C1=CC(=CC=C1F)SCC#N

IUPAC Name

2-(4-fluorophenyl)sulfanylacetonitrile

InChIKey

BJFLSPRQCMQITC-UHFFFAOYSA-N

INCHI

1S/C8H6FNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2

SMILES isoméricas

C1=CC(=CC=C1F)SCC#N

PubChem CID

581375

Peso molecular

167.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Fluorobenzenes Alkylarylthioethers Aryl fluorides Sulfenyl compounds Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Nitrile - Carbonitrile - Sulfenyl compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 32-35°
• Peso molecular: 167.210 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 167.02 Da
• Monoisotopic Mass: 167.02 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 18527-21-4, the molecular formula is C8H6FNS, and the molecular weight is 167.21 g/mol. InChIKey BJFLSPRQCMQITC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.