3-Fluoro-4-methylbenzenesulfonyl chloride - ≥97% , CAS No.90260-13-2

CAS: 90260-13-2 Cat. No.: W137092 Molecular Weight: 208.64 EC Number: 626-184-8 PubChem CID: 2778600

GRADE & PURITY ≥97%

Synonyms

AS-47791 | STL511021 | Z228589110 | 3-fluoro-4-methylbenzene-1-sulfonylchloride | AKOS000143264 | YDUHIMCRFRIVFI-UHFFFAOYSA-N | 3-fluoro-4-methylphenylsulfonyl chloride | DTXSID40381022 | AM62535 | MFCD03094389 | SCHEMBL18593 | Benzenesulfonyl chloride, 3

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AS-47791 | STL511021 | Z228589110 | 3-fluoro-4-methylbenzene-1-sulfonylchloride | AKOS000143264 | YDUHIMCRFRIVFI-UHFFFAOYSA-N | 3-fluoro-4-methylphenylsulfonyl chloride | DTXSID40381022 | AM62535 | MFCD03094389 | SCHEMBL18593 | Benzenesulfonyl chloride, 3

Specifications & Purity

≥97%

Storage

Store at 2-8°C

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: 504762017
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762017
• Canonical Smiles: CC1=C(C=C(C=C1)S(=O)(=O)Cl)F
• IUPAC Name: 3-fluoro-4-methylbenzenesulfonyl chloride
• InChIKey: YDUHIMCRFRIVFI-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClFO2S/c1-5-2-3-6(4-7(5)9)12(8,10)11/h2-4H,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1)S(=O)(=O)Cl)F
• WGK Germany: 3
• PubChem CID: 2778600
• Molecular Weight: 208.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Toluenes Fluorobenzenes Aryl fluorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Fluorobenzene - Halobenzene - Toluene - Aryl halide - Aryl fluoride - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfur compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride 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

• Sensitivity: Moisture sensitive
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Melt Point(°C): 46-50°C
• Molecular Weight: 208.640 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 207.976 Da
• Monoisotopic Mass: 207.976 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 247.000
• 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