Cas no 71683-02-8 (3-(5-Bromothiophen-2-yl)-3-oxopropanenitrile)

3-(5-Bromothiophen-2-yl)-3-oxopropanenitrile is a brominated thiophene derivative featuring a reactive β-ketonitrile moiety. This compound serves as a versatile intermediate in organic synthesis, particularly in the construction of heterocyclic frameworks and functionalized thiophene-based compounds. The presence of both an electron-withdrawing nitrile group and a bromine substituent enhances its reactivity in cross-coupling reactions, such as Suzuki or Sonogashira couplings, enabling precise structural modifications. Its well-defined reactivity profile makes it valuable for pharmaceutical and materials science research, where tailored molecular architectures are required. The compound’s stability under standard handling conditions further ensures reliable performance in synthetic applications.
3-(5-Bromothiophen-2-yl)-3-oxopropanenitrile structure
71683-02-8 structure
Product Name:3-(5-Bromothiophen-2-yl)-3-oxopropanenitrile
CAS No:71683-02-8
MF:C7H4BrNOS
MW:230.08175945282
MDL:MFCD07785836
CID:548392
PubChem ID:11287663
Update Time:2025-06-09

3-(5-Bromothiophen-2-yl)-3-oxopropanenitrile Chemical and Physical Properties

Names and Identifiers

    • 3-(5-Bromothiophen-2-yl)-3-oxopropanenitrile
    • 3-(5-Bromo-2-thienyl)-3-oxopropanenitrile
    • 2-Thiophenepropanenitrile,5-bromo-b-oxo-
    • 3-(5-Bromo-thiophen-2-yl)-3-oxo-propionitrile
    • FT-0752938
    • EN300-71591
    • 2-(5-bromothiophene-2-carbonyl)acetonitrile
    • J-510756
    • AKOS000188764
    • Z317041974
    • DTXSID30461281
    • 71683-02-8
    • LKOVNZVKMAKROL-UHFFFAOYSA-N
    • SCHEMBL1426699
    • DA-03327
    • G23007
    • MDL： MFCD07785836
    • Inchi： 1S/C7H4BrNOS/c8-7-2-1-6(11-7)5(10)3-4-9/h1-2H,3H2
    • InChI Key： LKOVNZVKMAKROL-UHFFFAOYSA-N
    • SMILES： BrC1=CC=C(C(CC#N)=O)S1

Computed Properties

  • Exact Mass: 228.91970g/mol
  • Monoisotopic Mass: 228.91970g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 2
  • Complexity: 210
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 2
  • XLogP3: 2.5
  • Topological Polar Surface Area: 69.1?2

Experimental Properties

  • Density: 1.685

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