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3-Cyanobenzenepropanoic acid

  • CAS No. 42287-97-8

  • Cat. No. CS-0156959
  • Molecule weight175.18
  • Purity≥98%
  • MDL No.MFCD08061831

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

3-Cyanobenzenepropanoic acid|CS-0156959

Structure of 42287-97-8

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General Information

  • CAS No. 42287-97-8
  • Cat. No. CS-0156959
  • Purity ≥98%
  • MDL No. MFCD08061831
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₉NO₂
  • Molecular Weight 175.18
  • Synonym(s) benzenepropanoic acid, 3-cyano-
  • SMILES C1=CC(=CC(=C1)C#N)CCC(=O)O

Description

3-Cyanobenzenepropanoic acid features a conjugated aromatic ring linked to a propanoic acid chain via a meta-cyano substituent. This arrangement delivers enhanced stability and tailored polarity, enabling direct integration into bioconjugation workflows and synthetic routes requiring electron-deficient aryl handles.

Application

3-Cyanobenzenepropanoic acid serves as a versatile building block for synthesizing bioactive heterocycles and pharmaceutical intermediates. Its conjugated nitrile and carboxylic acid functionalities enable diverse transformations, including nucleophilic additions, cyclizations, and coupling reactions. The molecule exhibits good bench stability and facilitates straightforward purification, making it well-suited for use in multi-step synthetic sequences targeting complex scaffolds.

Safety Information

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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-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   61.09
  • LogP   1.57548
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   3

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