3-(Trifluoromethyl)benzenesulfonyl Chloride - ≥98%(GC) , CAS No.777-44-6

CAS: 777-44-6 Cat. No.: T161544 Molecular Weight: 244.61 Beilstein Registry Number: 2650770 EC Number: 628-089-7 PubChem CID: 2733250

GRADE & PURITY ≥98%(GC)

Synonyms

A9822 | AKOS000265221 | 3-trifluoromethylbenzenesulfonylchloride | DTXSID80369809 | FT-0613926 | SCHEMBL67827 | 3-trifluormethylbenzenesulfonylchloride | 3-trifluoromethylbenzenesulfochloride | 3-trifluoromethylphenylsulfonyl chloride | AM62491 | 3-(TRIFL

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

A9822 | AKOS000265221 | 3-trifluoromethylbenzenesulfonylchloride | DTXSID80369809 | FT-0613926 | SCHEMBL67827 | 3-trifluormethylbenzenesulfonylchloride | 3-trifluoromethylbenzenesulfochloride | 3-trifluoromethylphenylsulfonyl chloride | AM62491 | 3-(TRIFL

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)S(=O)(=O)Cl)C(F)(F)F
• IUPAC Name: 3-(trifluoromethyl)benzenesulfonyl chloride
• InChIKey: ONCAZCNPWWQQMW-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h1-4H
• Isomeric SMILES: C1=CC(=CC(=C1)S(=O)(=O)Cl)C(F)(F)F
• WGK Germany: 3
• PubChem CID: 2733250
• UN Number: 3265
• Packing Group: III
• Molecular Weight: 244.61
• Beilstein: 2650770
• Reaxy-Rn: 2650774

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.49
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 88-90 °C/6 mmHg
• Molecular Weight: 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: 293.000
• 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