1-(Pentafluoro-lambda~6~-sulfanyl)-4-phenoxybenzene - ≥95% , CAS No.1126968-86-2

CAS: 1126968-86-2 Cat. No.: P1294727 Fórmula: C₁₂H₉F₅OS Peso molecular: 296.26 PubChem CID: 56960557

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=C(C=C1)OC2=CC=C(C=C2)S(F)(F)(F)(F)F

IUPAC Name

pentafluoro-(4-phenoxyphenyl)-λ6-sulfane

InChIKey

NXCMMKKWUQZWSE-UHFFFAOYSA-N

INCHI

1S/C12H9F5OS/c13-19(14,15,16,17)12-8-6-11(7-9-12)18-10-4-2-1-3-5-10/h1-9H

Isómeros SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)S(F)(F)(F)(F)F

PubChem CID

56960557

Peso molecular

296.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Organosulfur compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Propiedades químicas y físicas

• Peso molecular: 296.260 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 296.029 Da
• Monoisotopic Mass: 296.029 Da
• Topological Polar Surface Area: 10.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 313.000
• 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

Preguntas frecuentes

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 1126968-86-2, the molecular formula is C12H9F5OS, and the molecular weight is 296.26 g/mol. InChIKey NXCMMKKWUQZWSE-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.