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CS-W001157 4
Total: USD 88.00

4-Fluoro-3-methylbenzonitrile

  • CAS No. 185147-08-4

  • Cat. No. CS-W003101
  • Purity≥98%
  • MDL No.MFCD03788510

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

4-Fluoro-3-methylbenzonitrile|CS-W003101

Structure of 185147-08-4

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General Information

  • CAS No. 185147-08-4
  • Cat. No. CS-W003101
  • Purity ≥98%
  • MDL No. MFCD03788510
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₆FN
  • Molecular Weight 135.14
  • Synonym(s) Benzonitrile, 4-fluoro-3-methyl-
  • SMILES N#CC1=CC=C(F)C(C)=C1

Description

4-Fluoro-3-methylbenzonitrile features a strategically positioned nitrile group flanked by fluorine and methyl substituents, enabling precise tuning of electronic properties. This electron-deficient aromatic core integrates readily into pharmaceutical intermediates and agrochemical scaffolds, offering enhanced metabolic stability and controlled reactivity under standard conditions.

Application

4-Fluoro-3-methylbenzonitrile serves as a versatile building block in medicinal chemistry, enabling the synthesis of substituted benzimidazoles and other heterocyclic scaffolds. Its trifunctional substitution pattern—fluorine, methyl, and nitrile—offers orthogonal reactivity for late-stage functionalization. The compound exhibits excellent bench stability and compatibility with standard coupling reactions, facilitating efficient purification and integration into multi-step synthetic sequences.

Synthesis

  • Route1

    References

    • Massachusetts Institute of Technology Patent: US2011/15401 A1, 2011 ; Location in patent: Page/Page column 17 ;
  • Route2

    References

    • Boehringer Ingelheim International GmbH Patent: US2005/203078 A1, 2005 ; Location in patent: Page/Page column 42 ;
  • Route3

    References

    • Vints, Inna; Gatenyo, Julia; Rozen, Shlomo Journal of Organic Chemistry, 2013 , vol. 78, # 23 p. 11794 - 11797

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 3439
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H302+H312-H315-H319-H331-H335
Precautionary Statements : P264-P270-P330-P405-P501

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Computational Chemistry Data

  • TPSA   23.79
  • LogP   2.0058
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   0

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