2,4,5-Trifluorobenzonitrile

Name: 2,4,5-Trifluorobenzonitrile
Brand: ChemScene
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CAS No. 98349-22-5
Cat. No. CS-W023161
Purity≥97%
MDL No.MFCD00013289

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
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Structure of 98349-22-5

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General Information

CAS No. 98349-22-5
Cat. No. CS-W023161
Purity ≥97%
MDL No. MFCD00013289
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₂F₃N
Molecular Weight 157.09
Synonym(s) 2，4，5-trifluorobenzoinitrile
SMILES Fc1cc(F)c(cc1F)C#N

Description

2,4,5-Trifluorobenzonitrile features a trifluorinated aromatic ring paired with a nitrile group, delivering enhanced electron-withdrawing character and metabolic stability. This combination enables efficient incorporation into pharmaceutical scaffolds and functional materials, particularly in applications requiring strong dipole moments and resistance to oxidative degradation under standard conditions.

Application

2,4,5-Trifluorobenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, offering enhanced metabolic stability and improved lipophilicity due to its trifluoromethyl-like electronic effects. The nitrile group enables facile transformations into amides, amines, or heterocycles via standard protocols. Its ortho-fluorine substituents facilitate directed metalation and serve as effective handles for cross-coupling reactions, enabling efficient access to complex aryl scaffolds with high functional group tolerance and bench-stable handling.

Synthesis

Route1
- In-stock
  
  327-52-6
- 544-92-3
- ~%
- In-stock
  
  98349-22-5
References
- Journal of Medicinal Chemistry, , vol. 31, p. 983 - 991

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 23.79
LogP 1.97558
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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2,4,5-Trifluorobenzonitrile

CAS No. 98349-22-5

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