Trichloromethanesulfonyl Chloride - ≥95%(T) , CAS No.2547-61-7

CAS: 2547-61-7 Cat. No.: T161488 Molecular Weight: 217.87 Beilstein Registry Number: 3,19 EC Number: 219-830-1 PubChem CID: 75684

GRADE & PURITY ≥95%(T)

Synonyms

EN300-298206 | NSC59663 | NSC-59663 | NSC 59663 | T0611 | MFCD00007452 | EINECS 219-830-1 | Trichloromethanesulfonylchloride | AKOS006222950 | D92368 | SCHEMBL80212 | Trichloromethylsulfonyl chloride | J-016008 | FT-0634354 | VS-08573 | Z1203132650 | BBL0

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Trichloromethanesulfonyl chloride is an efficient free radical chlorinating agent. It reacts with pent-4-enylcobaloximes in inert solvent under tugsten lamp irradiation to yield 2-(β,β,β- trichloroethyl)sulfolanes. It also reacts with trimethylsilyl enol ethers of acetophenones in the presence of a ruthenium (II) phosphine complex to yield 1-aryl-3,3-dichloropropen-1-one and α-chloroacetophenones.

Specifications

Synonyms

EN300-298206 | NSC59663 | NSC-59663 | NSC 59663 | T0611 | MFCD00007452 | EINECS 219-830-1 | Trichloromethanesulfonylchloride | AKOS006222950 | D92368 | SCHEMBL80212 | Trichloromethylsulfonyl chloride | J-016008 | FT-0634354 | VS-08573 | Z1203132650 | BBL0

Specifications & Purity

≥95%(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(T)

Names and Identifiers

• Canonical Smiles: C(S(=O)(=O)Cl)(Cl)(Cl)Cl
• IUPAC Name: trichloromethanesulfonyl chloride
• InChIKey: ZCPSWAFANXCCOT-UHFFFAOYSA-N
• INCHI: 1S/CCl4O2S/c2-1(3,4)8(5,6)7
• Isomeric SMILES: C(S(=O)(=O)Cl)(Cl)(Cl)Cl
• WGK Germany: 3
• PubChem CID: 75684
• Molecular Weight: 217.87
• Beilstein: 3,19
• Reaxy-Rn: 1099679

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Sulfonyl halides
      • Subclass Sulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Sulfonyl halides
• Subclass: Sulfonyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonyl chlorides
• Alternative Parents: Sulfonyls Organosulfonic acids and derivatives Trihalomethanes Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfonyl - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Trihalomethane - Organic oxygen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organosulfur compound - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfonyl chlorides. These are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a chlorine atom.
• 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 toluene.
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 141 °C
• Molecular Weight: 217.900 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 217.834 Da
• Monoisotopic Mass: 215.837 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 157.000
• 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