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CS-W001157 4
Total: USD 88.00

3-Phenoxybenzoic acid

  • CAS No. 3739-38-6

  • Cat. No. CS-W014941
  • Purity≥98%
  • MDL No.MFCD00002498

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

3-Phenoxybenzoic acid|CS-W014941

Structure of 3739-38-6

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General Information

  • CAS No. 3739-38-6
  • Cat. No. CS-W014941
  • Purity ≥98%
  • MDL No. MFCD00002498
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₃H₁₀O₃
  • Molecular Weight 214.22
  • Synonym(s) 3-PBA
  • SMILES O=C(O)C1=CC=CC(OC2=CC=CC=C2)=C1

Description

3-Phenoxybenzoic acid features a phenoxy-substituted aromatic ring fused to a carboxylic acid group, enabling direct integration into bioactive molecule scaffolds. The electron-withdrawing nature of the carboxylate enhances reactivity in amidation and esterification protocols. This compound exhibits robust stability under standard bench conditions and facilitates efficient coupling with amine-containing intermediates in medicinal chemistry workflows.

Synthesis

  • Route1

    References

    • KATHOLIEKE UNIVERSITEIT LEUVEN, K.U. LEUVEN RandD; REMYND; GRIFFIOEN, Gerard; VAN DOOREN, Tom; ROJAS DE LA PARRA, Veronica; ALLASIA, Sara; MARCHAND, Arnaud; KILONDA, Amuri; CHALTIN, Patrick Patent: WO2012/80221 A1, 2012 ; Location in patent: Page/Page column 94 ;
  • Route2

    References

    • Chaintreau, Alain; Adrian, Guy; Couturier, Daniel Synthetic Communications, 1981 , vol. 11, # 6 p. 439 - 442
  • Route3

    References

    • Lakouraj, Moslem Mansour; Aghajani, Bahareh; Mokhtary, Masoud Phosphorus, Sulfur and Silicon and the Related Elements, 2010 , vol. 185, # 12 p. 2393 - 2401

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P305+P351+P338

Quality Control

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Computational Chemistry Data

  • TPSA   46.53
  • LogP   3.1771
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   3

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