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3-Oxo-3-(m-tolyl)propanenitrile

  • CAS No. 53882-81-8

  • Cat. No. CS-0197271
  • Purity≥95%
  • MDL No.None

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

3-Oxo-3-(m-tolyl)propanenitrile|CS-0197271

Structure of 53882-81-8

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General Information

  • CAS No. 53882-81-8
  • Cat. No. CS-0197271
  • Purity ≥95%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₉NO
  • Molecular Weight 159.18
  • Synonym(s) 3-(3-Methylphenyl)-3-oxopropanenitrile
  • SMILES CC1=CC(=CC=C1)C(=O)CC#N

Description

3-Oxo-3-(m-tolyl)propanenitrile features a conjugated enone moiety flanked by a nitrile group and a meta-tolyl substituent, enabling efficient integration into heterocyclic synthesis. This electron-deficient system facilitates nucleophilic addition reactions under mild conditions, offering high reactivity in multicomponent couplings and cycloadditions.

Application

3-Oxo-3-(m-tolyl)propanenitrile serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted β-keto nitriles and heterocyclic scaffolds. Its ortho-substituted aryl group enhances steric and electronic control in condensation reactions, while the conjugated enone-nitrile system supports reliable Michael additions and cyclizations. Bench-stable and readily purified by recrystallization, it functions effectively in multi-step synthesis workflows requiring functional group compatibility and predictable reactivity.

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
Precautionary Statements : P264-P270-P330-P501

Quality Control

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Computational Chemistry Data

  • TPSA   40.86
  • LogP   2.0914
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   2

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