2-Chloro-4-(trifluoromethyl)benzenesulfonyl chloride - ≥97% , CAS No.175205-54-6

CAS: 175205-54-6 Cat. No.: C138381 Molecular Weight: 279.06 EC Number: 626-091-2

GRADE & PURITY ≥97%

Synonyms

2-chloro-4-(trifluoromethyl) benzene-1-sulfonyl chloride | A811946 | 2-chloro-4-(trifluoromethyl)benzenesulphonyl chloride | 2-chloro-4-trifluromethyl-benzenesulfonyl chloride | 2-chloro-4-trifluoromethylbenzenesulphonyl chloride | 2-chloro-4-trifluoromet

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-chloro-4-(trifluoromethyl) benzene-1-sulfonyl chloride | A811946 | 2-chloro-4-(trifluoromethyl)benzenesulphonyl chloride | 2-chloro-4-trifluromethyl-benzenesulfonyl chloride | 2-chloro-4-trifluoromethylbenzenesulphonyl chloride | 2-chloro-4-trifluoromet

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192834
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192834
• Canonical Smiles: C1=CC(=C(C=C1C(F)(F)F)Cl)S(=O)(=O)Cl
• IUPAC Name: 2-chloro-4-(trifluoromethyl)benzenesulfonyl chloride
• InChIKey: NJXDBSSSDPOAFI-UHFFFAOYSA-N
• INCHI: 1S/C7H3Cl2F3O2S/c8-5-3-4(7(10,11)12)1-2-6(5)15(9,13)14/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1C(F)(F)F)Cl)S(=O)(=O)Cl
• WGK Germany: 3
• Molecular Weight: 279.06
• Reaxy-Rn: 11299062
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11299062&ln=

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 Chlorobenzenes Aryl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzenesulfonyl chloride - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Organofluoride - Organochloride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organosulfur compound - Alkyl halide - 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: 1.51
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 70-71 °C/0.5 mmHg (lit.)
• Molecular Weight: 279.060 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 277.918 Da
• Monoisotopic Mass: 277.918 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 322.000
• 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