2-Fluoro-5-(trifluoromethoxy)benzonitrile

Name: 2-Fluoro-5-(trifluoromethoxy)benzonitrile
Brand: ChemScene
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CAS No. 886498-08-4
Cat. No. CS-0084820
Purity≥97%
MDL No.MFCD04115894

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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+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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2-Fluoro-5-(trifluoromethoxy)benzonitrile|CS-0084820

Structure of 886498-08-4

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General Information

CAS No. 886498-08-4
Cat. No. CS-0084820
Purity ≥97%
MDL No. MFCD04115894
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₃F₄NO
Molecular Weight 205.11
Synonym(s) 2-Cyano-1-fluoro-4-(trifluoromethoxy)benzene
SMILES N#CC1=CC(OC(F)(F)F)=CC=C1F

Description

2-Fluoro-5-(trifluoromethoxy)benzonitrile features a trifluoromethoxy group flanked by fluorine and nitrile substituents, creating a highly electron-deficient aromatic core. This combination enhances reactivity in transition metal-catalyzed coupling processes while maintaining bench-stable handling properties under standard conditions.

Application

2-Fluoro-5-(trifluoromethoxy)benzonitrile serves as a versatile building block in medicinal chemistry, enabling the construction of fluorinated heterocycles and bioactive scaffolds. Its ortho-fluoro and trifluoromethoxy groups enhance metabolic stability and modulate electronic properties, while the nitrile functionality supports diverse transformations including hydrolysis, reduction, and nucleophilic addition. The compound exhibits excellent bench stability and facilitates efficient purification, making it well-suited for scalable synthesis and API development.

Synthesis

Route1
- 890132-95-3
- ~83%
- In-stock
  
  886498-08-4
References
- US2006/128691 A1, ; Page/Page column 24 ;

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

Quality Control

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Computational Chemistry Data

TPSA 33.02
LogP 2.59598
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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2-Fluoro-5-(trifluoromethoxy)benzonitrile

CAS No. 886498-08-4

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