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CS-W001157 4
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Methyl 3-(cyanomethyl)benzoate

  • CAS No. 68432-92-8

  • Cat. No. CS-W019398
  • Purity≥97%
  • MDL No.MFCD07783720

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

Methyl 3-(cyanomethyl)benzoate|CS-W019398

Structure of 68432-92-8

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General Information

  • CAS No. 68432-92-8
  • Cat. No. CS-W019398
  • Purity ≥97%
  • MDL No. MFCD07783720
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₉NO₂
  • Molecular Weight None
  • Synonym(s) 3-CYANOMETHYLBENZOIC ACID METHYL ESTER
  • SMILES COC(=O)C1=CC(CC#N)=CC=C1

Description

Methyl 3-(cyanomethyl)benzoate features a strategically positioned cyano group adjacent to a benzoate ester, enabling direct functionalization in synthetic sequences. This electron-deficient aryl system supports efficient coupling reactions and serves as a key intermediate in the construction of bioactive heterocycles. The methyl ester moiety provides a handle for selective derivatization under mild conditions.

Application

Methyl 3-(cyanomethyl)benzoate serves as a versatile synthetic intermediate for constructing benzoyl-containing heterocycles and bioactive scaffolds. The nitrile group enables facile functionalization via hydrolysis, reduction, or nucleophilic addition, while the ester moiety supports standard transformations such as Grignard additions and reductions. Its bench-stable nature and compatibility with diverse reaction conditions make it a practical choice for medicinal chemistry campaigns and process development workflows.

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 : P260-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   50.09
  • LogP   1.53928
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   2

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