3-Bromo-4-methoxybenzenesulfonyl chloride - ≥98% , CAS No.23094-96-4

CAS: 23094-96-4 Cat. No.: B183017 Molecular Weight: 285.5 EC Number: 694-731-8

GRADE & PURITY ≥98%

Synonyms

Benzenesulfonyl chloride, 3-bromo-4-methoxy- | 3-bromo-4-methoxyphenylsulfonyl chloride | 3-Bromo4-methoxyphenylsulfonyl chloride | 3-Bromo-4-methoxybenzene-1-sulfonyl chloride | BB 0216389 | 3-Bromo-4-methoxybenzene-1-sulfonylchloride | EN300-06334 | FT-

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

Benzenesulfonyl chloride, 3-bromo-4-methoxy- | 3-bromo-4-methoxyphenylsulfonyl chloride | 3-Bromo4-methoxyphenylsulfonyl chloride | 3-Bromo-4-methoxybenzene-1-sulfonyl chloride | BB 0216389 | 3-Bromo-4-methoxybenzene-1-sulfonylchloride | EN300-06334 | FT-

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762781
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762781
• Canonical Smiles: COC1=C(C=C(C=C1)S(=O)(=O)Cl)Br
• IUPAC Name: 3-bromo-4-methoxybenzenesulfonyl chloride
• InChIKey: LTVLATJRJIBHDR-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrClO3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1)S(=O)(=O)Cl)Br
• WGK Germany: 3
• Molecular Weight: 285.5
• Reaxy-Rn: 3092267
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3092267&ln=

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: Phenoxy compounds Methoxybenzenes Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Bromobenzene - Halobenzene - Alkyl aryl ether - Aryl bromide - Aryl halide - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Organohalogen compound - Organic oxide - Organobromide - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - 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

• Melt Point(°C): 83-88 °C
• Molecular Weight: 285.540 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 283.891 Da
• Monoisotopic Mass: 283.891 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 261.000
• 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