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CS-W001157 4
Total: USD 88.00

3-Isopropylbenzoic acid

  • CAS No. 5651-47-8

  • Cat. No. CS-0197290
  • Molecule weight164.20
  • Purity≥97%
  • MDL No.None

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

3-Isopropylbenzoic acid|CS-0197290

Structure of 5651-47-8

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General Information

  • CAS No. 5651-47-8
  • Cat. No. CS-0197290
  • Purity ≥97%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₁₂O₂
  • Molecular Weight 164.20
  • Synonym(s) 3-propan-2-ylbenzoic acid
  • SMILES CC(C)C1=CC(=CC=C1)C(=O)O

Description

3-Isopropylbenzoic acid delivers a sterically hindered aromatic carboxylic acid with enhanced solubility and stability. The isopropyl group at the meta position modulates electronic effects while improving handling characteristics. This scaffold integrates readily into pharmaceutical intermediates and functional materials, offering predictable reactivity under standard conditions.

Application

3-Isopropylbenzoic acid serves as a versatile building block in medicinal chemistry and materials science, offering a sterically hindered aromatic carboxylic acid for coupling reactions. Its isopropyl substituent provides enhanced lipophilicity and metabolic stability, enabling efficient amide, ester, and acyl chloride transformations. The compound exhibits good bench stability and facilitates straightforward purification, making it well-suited for iterative synthesis workflows and API intermediate development.

Synthesis

  • Route1
    • In-stock
      1-Bromo-3-isopropylbenzene|CS-W010514
      5433-01-2
    • null|null
      124-38-9
    • ~99%
    • In-stock
      3-Isopropylbenzoic acid|CS-0197290
      5651-47-8

    References

    • KEMIA, INC. Patent: WO2007/75896 A2, 2007 ; Location in patent: Page/Page column 125-126 ;
  • Route2
    • null|null
      124-38-9
    • ~%
    • In-stock
      3-Isopropylbenzoic acid|CS-0197290
      5651-47-8

    References

    • WO2007/71963 A2, ; Page/Page column 49 ; WO 2007/071963 A2
  • Route3

    References

    • Journal of the American Chemical Society, , vol. 61, p. 1010,1014

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   37.3
  • LogP   2.5082
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   2

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