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CS-W001157 4
Total: USD 88.00

3-Fluoro-5-methylbenzonitrile

  • CAS No. 216976-30-6

  • Cat. No. CS-W003000
  • Purity≥98%
  • MDL No.MFCD03094312

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

3-Fluoro-5-methylbenzonitrile|CS-W003000

Structure of 216976-30-6

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General Information

  • CAS No. 216976-30-6
  • Cat. No. CS-W003000
  • Purity ≥98%
  • MDL No. MFCD03094312
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₆FN
  • Molecular Weight None
  • Synonym(s) benzenemethanol, 3-chloro-4-(trifluoromethyl)-
  • SMILES CC1=CC(C#N)=CC(F)=C1

Description

3-Fluoro-5-methylbenzonitrile features a strategically positioned nitrile group flanked by fluorine and methyl substituents, enabling precise tuning of electronic properties. This electron-deficient aromatic scaffold integrates readily into pharmaceutical intermediates and agrochemical building blocks, offering enhanced metabolic stability and controlled reactivity under standard conditions.

Application

3-Fluoro-5-methylbenzonitrile serves as a versatile building block in medicinal chemistry, enabling the construction of bioactive heterocycles and pharmaceutical intermediates. Its ortho-fluorine and meta-methyl substituents provide distinct electronic and steric profiles that enhance regioselectivity in electrophilic substitution and transition-metal-catalyzed coupling reactions. The nitrile group offers a handle for downstream transformations including hydrolysis to carboxylic acids or reductive conversion to aldehydes. Bench-stable and readily purified by distillation or column chromatography, it functions effectively in standard synthetic workflows.

Synthesis

  • Route1

    References

    • Journal of Medicinal Chemistry, , vol. 40, # 11 p. 1634 - 1647

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 3439
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301-H302-H311-H312-H315-H319-H332-H335
Precautionary Statements : P261-P262-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P332-P361+P364-P362+P364-P403+P233-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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