4-(Trifluoromethyl)benzenesulfonyl Chloride - ≥98%(GC)(T) , CAS No.2991-42-6

CAS: 2991-42-6 Cat. No.: T161542 Peso molecular: 244.61 Beilstein Registry Number: 2113600 Número EC: 628-503-6 PubChem CID: 2777399

GRADE & PURITY ≥98%(GC)(T)

Synonyms

4-trifluoromethyl-benzene sulfonylchloride | 4-trifluoromethyl benzene sulfonyl chloride | p-trifluoromethylphenylsulfonyl chloride | 4-trifluoromethyl benzenesulfonyl chloride | p-trifluoromethylbenzenesulfonyl chloride | p-trifluoromethyl-benzenesulfony

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

4-(Trifluoromethyl)benzenesulfonyl chloride may be used to synthesize β-arylated thiophenes and 2,5-diarylated pyrrole via palladium catalyzed desulfitative arylation of thiophenes and pyrroles, respectively. 4-(Trifluoromethyl)benzenesulfonyl chloride and N-vinylpyrrolidinone in acetonitrile can undergo photo-irradiation with visible light in the presence of Ir(ppy)2(dtbbpy)PF6 ([4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis[2-(2-pyridinyl-N)phenyl-C]iridium(III)hexafluorophosphate) and disodium phosphate to give the corresponding E-vinyl sulfone.

Specifications

Sinónimos

4-trifluoromethyl-benzene sulfonylchloride | 4-trifluoromethyl benzene sulfonyl chloride | p-trifluoromethylphenylsulfonyl chloride | 4-trifluoromethyl benzenesulfonyl chloride | p-trifluoromethylbenzenesulfonyl chloride | p-trifluoromethyl-benzenesulfony

Especificaciones y pureza

≥98%(GC)(T)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

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Pureza

≥98%(GC)(T)

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)Cl
• IUPAC Name: 4-(trifluoromethyl)benzenesulfonyl chloride
• InChIKey: OZDCZHDOIBUGAJ-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h1-4H
• Isómeros SMILES: C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)Cl
• WGK Alemania: 3
• PubChem CID: 2777399
• Peso molecular: 244.61
• Beilstein: 2113600
• Reaxy-Rn: 2113604

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzenesulfonyl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzenesulfonyl chloride - Benzenesulfonyl group - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Alkyl halide - Alkyl fluoride - Organosulfur compound - Organohalogen compound - Organofluoride - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive,Moisture sensitive
• Punto de inflamación (°F): >230 °F
• Punto de inflamación (°C): >110 °C
• Punto de ebullición (°C): 118-120 °C /18mm
• Punto de fusión (°C): 30-34 °C (lit.)
• Peso molecular: 244.620 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 243.957 Da
• Monoisotopic Mass: 243.957 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 285.000
• 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