tert-Butyl 3-cyano-4-fluorobenzoate

Name: tert-Butyl 3-cyano-4-fluorobenzoate
Brand: ChemScene
Availability: InStock
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CAS No. 171050-07-0
Cat. No. CS-0154849
Purity≥98%
MDL No.MFCD22420802

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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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tert-Butyl 3-cyano-4-fluorobenzoate|CS-0154849

Structure of 171050-07-0

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Description

tert-Butyl 3-cyano-4-fluorobenzoate features a fluorinated aromatic ring paired with electron-withdrawing cyano and ester functionalities, enabling efficient incorporation into complex synthetic scaffolds. This bench-stable reagent supports diverse transformations in medicinal chemistry and materials science, particularly where orthogonal reactivity and enhanced solubility are required.

Application

tert-Butyl 3-cyano-4-fluorobenzoate serves as a versatile building block in medicinal chemistry, enabling efficient access to fluorinated heterocycles and bioactive scaffolds. Its orthogonal functional groups—cyano, fluoro, and ester—facilitate diverse downstream transformations including nucleophilic substitution, transition-metal-catalyzed coupling, and selective reduction. The tert-butyl ester provides excellent bench stability and simplifies purification, making it well-suited for multi-step synthesis and scale-up applications.

General Information

CAS No. 171050-07-0
Cat. No. CS-0154849
Purity ≥98%
MDL No. MFCD22420802
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₂H₁₂FNO₂
Molecular Weight 221.23
Synonym(s) t-butyl 4-fluoro-3-cyanobenzoate
SMILES CC(C)(C)OC(=O)C1=CC(=C(C=C1)F)C#N

Computational Chemistry Data

TPSA 50.09
LogP 2.65268
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

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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Other Classifications

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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tert-Butyl 3-cyano-4-fluorobenzoate

CAS No. 171050-07-0

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