Cas no 58123-71-0 (3-bromo-4-(methylsulfanyl)benzoic acid)

3-Bromo-4-(methylsulfanyl)benzoic acid is a brominated aromatic compound featuring a methylsulfanyl substituent at the 4-position and a carboxylic acid functional group. This structure makes it a versatile intermediate in organic synthesis, particularly for the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. The presence of both bromine and methylsulfanyl groups enhances its reactivity in cross-coupling reactions, such as Suzuki or Buchwald-Hartwig couplings, enabling efficient derivatization. The carboxylic acid moiety further allows for easy functionalization into esters, amides, or other derivatives. Its well-defined molecular architecture and stability under standard conditions make it a reliable building block for research and industrial applications requiring precise structural modifications.
3-bromo-4-(methylsulfanyl)benzoic acid structure
58123-71-0 structure
Product Name:3-bromo-4-(methylsulfanyl)benzoic acid
CAS No:58123-71-0
MF:C8H7BrO2S
MW:247.108980417252
MDL:MFCD24308171
CID:2113506
PubChem ID:82802620
Update Time:2025-06-19

3-bromo-4-(methylsulfanyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 3-bromo-4-(methylthio)Benzoic acid
    • 3-bromo-4-(methylsulfanyl)benzoic acid
    • CID 82802620
    • Benzoic acid, 3-bromo-4-(methylthio)-
    • MDL： MFCD24308171
    • Inchi： 1S/C8H7BrO2S/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
    • InChI Key： LJSXFPBEXJQCFH-UHFFFAOYSA-N
    • SMILES： BrC1C=C(C(=O)O)C=CC=1SC

Computed Properties

  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 174
  • Topological Polar Surface Area: 62.6

Experimental Properties

  • Density: 1.71±0.1 g/cm3(Predicted)
  • Boiling Point: 352.0±37.0 °C(Predicted)
  • pka: 3.89±0.10(Predicted)

3-bromo-4-(methylsulfanyl)benzoic acid Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Enamine
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Enamine
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Aaron
AR01BHV4-50mg
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Aaron
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