Difluoromethyl phenyl sulfone - ≥97% , CAS No.1535-65-5

CAS: 1535-65-5 Cat. No.: D138285 Molecular Weight: 192.18 Beilstein Registry Number: 2259218 EC Number: 802-873-0

GRADE & PURITY ≥97%

Synonyms

SCHEMBL719362 | DS-4358 | Difluoromethylsulfonylbenzene | difluoromethanesulfonylbenzene | AM803258 | Difluoromethyl phenyl sulfone, >=97% | (Difluoro-methanesulfonyl)-benzene | Benzene, [(difluoromethyl)sulfonyl]- | MFCD01050170 | ((Difluoromethyl)sulfon

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Reagent Used for Reductive silylation and the preparation of trifluoro- and difluoromethylsilanes by reductive coupling of fluoromethyl sulfones, sulfoxides and sulfides with chlorosilanes;Fluoroalkylation/chloroalkylation of α,β-enones, arynes, acetylenic ketones and other Michael acceptors;Difluoromethylation of primary alkyl halides via nucleophilic substitution-reductive desulfonylation. Reagent used in Preparation of α-difluoromethyl amines via stereoselective (phenylsulfonyl)difluoromethylation of chiral sulfinyl aldimines;Anti-difluoropropanediols via potassium tert-butoxide-catalyzed difluoromethylenation of aldehydes;β-difluoromethylated and β-difluoromethylenated alcohols and amines by regioselective nucleophilic difluoromethylation of 1,2-cyclic sulfates and sulfamidates;Difluoroalkenes from alkyl halides via nucleophilic substitution-elimination; Difluoromethyl alcohol derivatives from enolizable and non-enolizable carbonyl compounds using nucleophilic phenylsulfonyldi

Specifications

Synonyms

SCHEMBL719362 | DS-4358 | Difluoromethylsulfonylbenzene | difluoromethanesulfonylbenzene | AM803258 | Difluoromethyl phenyl sulfone, >=97% | (Difluoro-methanesulfonyl)-benzene | Benzene, [(difluoromethyl)sulfonyl]- | MFCD01050170 | ((Difluoromethyl)sulfon

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504766760
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766760
• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)C(F)F
• IUPAC Name: difluoromethylsulfonylbenzene
• InChIKey: LRHDNAVPELLXDL-UHFFFAOYSA-N
• INCHI: 1S/C7H6F2O2S/c8-7(9)12(10,11)6-4-2-1-3-5-6/h1-5,7H
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)C(F)F
• WGK Germany: 3
• Molecular Weight: 192.18
• Beilstein: 2259218
• Reaxy-Rn: 2259218
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2259218&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Sulfones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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

• Solubility: Soluble in chloroform and water
• Refractive Index: 1.5
• Flash Point(°F): 262.4 °F
• Flash Point(°C): 128 °C
• Boil Point(°C): 120 °C
• Melt Point(°C): 24-25 °C
• Molecular Weight: 192.190 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 192.006 Da
• Monoisotopic Mass: 192.006 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 224.000
• 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