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3-Amino-2-fluorobenzonitrile

  • CAS No. 873697-68-8

  • Cat. No. CS-0044189
  • Purity≥98%
  • MDL No.MFCD08062434

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

3-Amino-2-fluorobenzonitrile|CS-0044189

Structure of 873697-68-8

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General Information

  • CAS No. 873697-68-8
  • Cat. No. CS-0044189
  • Purity ≥98%
  • MDL No. MFCD08062434
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₅FN₂
  • Molecular Weight 136.13
  • Synonym(s) Benzonitrile, 3-amino-2-fluoro-
  • SMILES N#CC1=CC=CC(N)=C1F

Description

3-Amino-2-fluorobenzonitrile features a strategically positioned amino group adjacent to a fluorine atom and nitrile functionality, enabling selective coupling in heterocyclic synthesis. This electron-deficient aromatic scaffold facilitates efficient transition-metal-catalyzed transformations under standard conditions, offering enhanced reactivity for pharmaceutical intermediates.

Application

3-Amino-2-fluorobenzonitrile serves as a versatile building block in medicinal chemistry, enabling the synthesis of fluorinated heterocycles and bioactive scaffolds. Its ortho-fluoro and amino groups facilitate directed metalation and electrophilic substitution, while the nitrile group supports transformation into carboxamides or carboxylic acids. The compound exhibits good bench stability and compatibility with standard coupling reactions, making it well-suited for iterative synthesis workflows in API development.

Synthesis

  • Route1
    • 3-Chloro-2-fluoroaniline Gefitinib Impurity|CS-0167148
      2106-04-9
    • null|null
      143-33-9
    • ~69%
    • In-stock
      3-Amino-2-fluorobenzonitrile|CS-0044189
      873697-68-8

    References

    • US2006/14761 A1, ; Page/Page column 32 ;

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 3439
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301+H311+H331
Precautionary Statements : P264-P270-P330-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   49.81
  • LogP   1.27958
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   0

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