tert-Butyl 3-cyano-4-fluorobenzoate

Name: tert-Butyl 3-cyano-4-fluorobenzoate
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 171050-07-0
Cat. No. CS-0154849
Molecule weight221.23
Purity≥98%
MDL No.MFCD22420802

HazMat Fee +

HazMat Fee

An item is classified as a dangerous good if our website displays Hazardous Material (HazMat) information for it. There is a HazMat shipping fee for each item that qualifies as a dangerous good, except in the following scenarios:

The shipment is processed through FedEx Ground under the Limited Quantity option.

Each bottle is packed as an Excepted Quantity, with a maximum of 1g for items in class 6.1 packing group I or II, and up to 25g for all other hazardous materials.

If shipping is charged to your FedEx account, the HazMat fee will be billed directly by the courier. Otherwise, the fee will be included on your invoice. To help you avoid the HazMat fee, we can package a 5g order of a class 6.1 packing group I or II material as five separate 1g units, and a 100g order of any other dangerous good as four 25g units. This packaging adjustment will be made unless you instruct otherwise on your purchase order. Below, you will find the fee schedule from FedEx for handling hazardous materials.

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+

An item is classified as a dangerous good if our website displays Hazardous Material (HazMat) information for it.

There is a HazMat shipping fee for each item that qualifies as a dangerous good. Please contact our quotation team via email to confirm the details.

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

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

Structure of 171050-07-0

Size

Price

Quantity

* Please select Quantity before adding items.

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

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.

Synthesis

Route1
- In-stock
  
  36805-97-7
- ~52%
- In-stock
  
  171050-07-0
References
- SmithKline Beecham Corporation Patent: US6117866 A1, 2000 ;
Route2
- In-stock
  
  171050-06-9
- 115-11-7
- ~70%
- In-stock
  
  171050-07-0
References
- Ku, Thomas W.; Ali, Fadia E.; Bondinell, William E.; Erhard, Karl F.; Huffmann, William F.; et al. Tetrahedron Letters, 1997 , vol. 38, # 18 p. 3131 - 3134
Route3
- 179897-89-3
- ~%
- In-stock
  
  171050-07-0
References
- Ku, Thomas W.; Ali, Fadia E.; Bondinell, William E.; Erhard, Karl F.; Huffmann, William F.; et al. Tetrahedron Letters, 1997 , vol. 38, # 18 p. 3131 - 3134

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

To search for quality control of cas , please enter both the product number and the lot/batch number.

Computational Chemistry Data

TPSA 50.09
LogP 2.65268
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

tert-Butyl 3-cyano-4-fluorobenzoate sigmatert-Butyl 3-cyano-4-fluorobenzoate manufacturertert-Butyl 3-cyano-4-fluorobenzoate pricetert-Butyl 3-cyano-4-fluorobenzoate structuretert-Butyl 3-cyano-4-fluorobenzoate SDSbuy tert-Butyl 3-cyano-4-fluorobenzoatetert-Butyl 3-cyano-4-fluorobenzoate suppliertert-Butyl 3-cyano-4-fluorobenzoate usestert-Butyl 3-cyano-4-fluorobenzoate molecular weightprice of tert-Butyl 3-cyano-4-fluorobenzoatetert-Butyl 3-cyano-4-fluorobenzoate chemical name formula of tert-Butyl 3-cyano-4-fluorobenzoate

Salutation:	*Country or Region:
*Applicant Name:	*Organization Name:
*Email Address:	Quantity:
CAS NO. :	Product Name:
Remarks:
Upload Pictures

CAS.No.		Product Name
Applicant Name *		Email Address *
Phone Number *		Organization Name*
Country or Region*		Quantity*
Remarks:

Product Name:
Cat. No.: .		CAS NO. :
Quantity:

tert-Butyl 3-cyano-4-fluorobenzoate

CAS No. 171050-07-0

Recommended Products

General Information

Description

Application

Synthesis

References

References

References

Safety Information

Quality Control

Computational Chemistry Data

Similar Products

Other Classifications

Recently Viewed Products

Key Words