2-Chloro-4-(trifluoromethyl)benzenesulfonamide - ≥97% , CAS No.146533-47-3

CAS: 146533-47-3 Cat. No.: C133016 Molecular Weight: 259.63 EC Number: 681-094-6

GRADE & PURITY ≥97%

Synonyms

2-chloro-4-(trifluoromethyl)benzenesulfonamide|146533-47-3|Benzenesulfonamide, 2-chloro-4-(trifluoromethyl)-|2-chloro-4-(trifluoromethyl)benzene-1-sulfonamide|Benzenesulfonamide,2-chloro-4-(trifluoromethyl)-|Maybridge1_007338|2-chloro-4-(trifluoromethyl)b

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-chloro-4-(trifluoromethyl)benzenesulfonamide | 146533-47-3 | Benzenesulfonamide, 2-chloro-4-(trifluoromethyl)- | 2-chloro-4-(trifluoromethyl)benzene-1-sulfonamide | Benzenesulfonamide, 2-chloro-4-(trifluoromethyl)- | Maybridge1_007338 | 2-chloro-4-(trifluoromethyl)b

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761857
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761857
• Canonical Smiles: C1=CC(=C(C=C1C(F)(F)F)Cl)S(=O)(=O)N
• IUPAC Name: 2-chloro-4-(trifluoromethyl)benzenesulfonamide
• InChIKey: ZKBZHFCXIXOBTJ-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)
• Isomeric SMILES: C1=CC(=C(C=C1C(F)(F)F)Cl)S(=O)(=O)N
• Molecular Weight: 259.63
• Reaxy-Rn: 33577417
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33577417&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonyl compounds Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Organofluorides Organochlorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzenesulfonamide - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organofluoride - Organochloride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Alkyl halide - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

• Molecular Weight: 259.630 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 258.968 Da
• Monoisotopic Mass: 258.968 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 324.000
• 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