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2-Fluoro-4-methyl-5-nitrobenzonitrile

  • CAS No. 1695920-54-7

  • Cat. No. CS-0077247
  • Purity≥98%
  • MDL No.MFCD22200940

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

2-Fluoro-4-methyl-5-nitrobenzonitrile|CS-0077247

Structure of 1695920-54-7

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General Information

  • CAS No. 1695920-54-7
  • Cat. No. CS-0077247
  • Purity ≥98%
  • MDL No. MFCD22200940
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₅FN₂O₂
  • Molecular Weight 180.14
  • Synonym(s) 2-Fluoro-4-Methyl-5-Nitrobenzonitrile(WXC02388)
  • SMILES N#CC1=CC([N+]([O-])=O)=C(C)C=C1F

Description

2-Fluoro-4-methyl-5-nitrobenzonitrile features a trifunctional aromatic core integrating electron-withdrawing nitrile, nitro, and fluoro groups with a methyl substituent. This combination imparts enhanced reactivity in cross-coupling and cyclization processes, enabling efficient construction of complex heterocyclic scaffolds under standard conditions.

Application

2-Fluoro-4-methyl-5-nitrobenzonitrile serves as a versatile building block in medicinal chemistry, enabling the construction of substituted heterocycles via cyclization or coupling reactions. The molecule’s orthogonal functional groups—fluorine, methyl, nitro, and nitrile—facilitate selective transformations under standard conditions. Its bench stability and compatibility with palladium-catalyzed cross-couplings make it ideal for iterative synthesis workflows targeting complex API scaffolds.

Safety Information

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GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 2811
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301+H311+H331-H315-H319-H335
Precautionary Statements : P280-P361+P364

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Computational Chemistry Data

  • TPSA   66.93
  • LogP   1.914
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   1

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