Pentafluorobenzyl p-Toluenesulfonate [Derivatizing Reagent for GC of Inorganic Anions] - ≥98% , CAS No.32974-36-0

CAS: 32974-36-0 Cat. No.: P160259 Peso molecular: 352.28 Número EC: 671-151-3 PubChem CID: 2775939

GRADE & PURITY ≥98%

Synonyms

FT-0639071 | Pentafluorobenzyl p-Toluenesulfonate | p-Toluenesulfonic Acid Pentafluorobenzyl Ester | DTXSID80379746 | (2,3,4,5,6-pentafluorophenyl)methyl 4-methylbenzenesulfonate | p-Toluenesulfonicacidpentafluorobenzylester | SCHEMBL776071 | AKOS02738339

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

FT-0639071 | Pentafluorobenzyl p-Toluenesulfonate | p-Toluenesulfonic Acid Pentafluorobenzyl Ester | DTXSID80379746 | (2, 3, 4, 5, 6-pentafluorophenyl)methyl 4-methylbenzenesulfonate | p-Toluenesulfonicacidpentafluorobenzylester | SCHEMBL776071 | AKOS02738339

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488193662
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193662
• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl)methyl 4-methylbenzenesulfonate
• InChIKey: BKNSDBYJUGNUDL-UHFFFAOYSA-N
• INCHI: 1S/C14H9F5O3S/c1-7-2-4-8(5-3-7)23(20,21)22-6-9-10(15)12(17)14(19)13(18)11(9)16/h2-5H,6H2,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F
• PubChem CID: 2775939
• Peso molecular: 352.28
• Reaxy-Rn: 2400288

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Fluorobenzenes Organosulfonic acid esters Aryl fluorides Sulfonyls Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Toluene - Organosulfonic acid ester - Aryl fluoride - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 78 °C
• Peso molecular: 352.280 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 352.019 Da
• Monoisotopic Mass: 352.019 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 473.000
• 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

Referencias

1. Zhongsheng Wang, Chunlei Zhu, Jiandong Liu, Xinhong Hu, Yulu Yang, Shihan Qi, Huaping Wang, Daxiong Wu, Junda Huang, Pengbin He, Jianmin Ma.  (2023)  Catalytically Induced Robust Inorganic-Rich Cathode Electrolyte Interphase for 4.5 V Li||NCM622 Batteries.  ADVANCED FUNCTIONAL MATERIALS,  33  (19): (2212150).  [PMID:] [10.1002/adfm.202212150]