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CS-W001157 4
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3-(tert-Butyl)-2-hydroxybenzonitrile

  • CAS No. 340131-70-6

  • Cat. No. CS-0110038
  • Purity≥97%
  • MDL No.MFCD16999197

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

3-(tert-Butyl)-2-hydroxybenzonitrile|CS-0110038

Structure of 340131-70-6

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General Information

  • CAS No. 340131-70-6
  • Cat. No. CS-0110038
  • Purity ≥97%
  • MDL No. MFCD16999197
  • Storage RT, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₁₃NO
  • Molecular Weight 175.23
  • Synonym(s) 2-hydroxy-3-tert-butyl benzonitrile
  • SMILES N#CC1=CC=CC(C(C)(C)C)=C1O

Description

3-(tert-Butyl)-2-hydroxybenzonitrile features a sterically hindered tert-butyl group flanking a phenolic hydroxyl and nitrile moiety, delivering enhanced stability and solubility in organic media. This combination enables efficient integration into functionalized aromatic scaffolds for medicinal chemistry and materials applications.

Application

3-(tert-Butyl)-2-hydroxybenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, offering a robust platform for downstream functionalization. The ortho-hydroxynitrile motif enables efficient metal-catalyzed coupling reactions, while the sterically hindered tert-butyl group enhances stability and modulates solubility. Its bench-stable nature facilitates straightforward purification and compatibility with diverse reaction conditions.

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
Precautionary Statements : P264-P270-P330-P501

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Computational Chemistry Data

  • TPSA   44.02
  • LogP   2.56138
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   0

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