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CS-W001157 4
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6-Chlorothiochroman-4-one

  • CAS No. 13735-12-1

  • Cat. No. CS-0204754
  • Molecule weight198.67
  • Purity≥98%
  • MDL No.MFCD00052997

*For research and further manufacturing use only, not for direct human use.

6-Chlorothiochroman-4-one|CS-0204754

Structure of 13735-12-1

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General Information

  • CAS No. 13735-12-1
  • Cat. No. CS-0204754
  • Purity ≥98%
  • MDL No. MFCD00052997
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₇ClOS
  • Molecular Weight 198.67
  • Synonym(s) 6-chloro-2,3-dihydro-4H-1-benzothiopyran-4-one
  • SMILES O=C1C2=CC(Cl)=CC=C2SCC1

Description

6-Chlorothiochroman-4-one is a heterocyclic ketone featuring a chlorine-substituted thiochroman core, offering enhanced reactivity at the carbonyl site. This electron-deficient scaffold enables efficient conjugate additions and serves as a key intermediate in medicinal chemistry for bioactive compound synthesis.

Application

6-Chlorothiochroman-4-one serves as a versatile heterocyclic building block in medicinal chemistry, enabling efficient access to thiochromanone-based scaffolds. Its chlorinated aromatic ring facilitates electrophilic substitution and transition-metal-catalyzed coupling reactions, while the ketone functionality supports nucleophilic additions and enolate chemistry. The compound exhibits good bench stability and is compatible with standard purification methods, making it well-suited for iterative synthesis campaigns in API development.

Synthesis

  • Route1
    • 3-((4-Chlorophenyl)thio)propanoic acid|CS-0071558
      6310-27-6
    • ~82%
    • In-stock
      6-Chlorothiochroman-4-one|CS-0204754
      13735-12-1

    References

    • Li, Ji-Tai; Li, Hong-Ya; Li, Hui-Zhang; Xiao, Li-Wei Journal of Chemical Research, 2004 , # 6 p. 394 - 395
  • Route2
    • null|null
      67141-35-9
    • ~85%
    • In-stock
      6-Chlorothiochroman-4-one|CS-0204754
      13735-12-1

    References

    • Abdel-Wahab, Aboel-Magd A.; El-Khawaga, Ahmed M.; El-Zohry, Maher F.; Khalaf, Ali A. Phosphorus and Sulfur and the Related Elements, 1984 , vol. 19, p. 31 - 44
  • Route3
    • null|null
      106-54-7
    • ~%
    • In-stock
      6-Chlorothiochroman-4-one|CS-0204754
      13735-12-1

    References

    • Chemische Berichte, , vol. 58, p. 1670

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H317
Precautionary Statements : P261-P272-P280-P302+P352-P363-P501

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Computational Chemistry Data

  • TPSA   17.07
  • LogP   3.0185
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   0

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