Methyl 2-cyano-4-fluorobenzoate

Name: Methyl 2-cyano-4-fluorobenzoate
Brand: ChemScene
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CAS No. 127510-96-7
Cat. No. CS-0112410
Molecule weight179.15
Purity≥98%
MDL No.MFCD11975805

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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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Methyl 2-cyano-4-fluorobenzoate|CS-0112410

Structure of 127510-96-7

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General Information

CAS No. 127510-96-7
Cat. No. CS-0112410
Purity ≥98%
MDL No. MFCD11975805
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₆FNO₂
Molecular Weight 179.15
Synonym(s) BENZOIC ACID, 2-CYANO-4-FLUORO-, METHYL ESTER
SMILES O=C(OC)C1=CC=C(F)C=C1C#N

Description

Methyl 2-cyano-4-fluorobenzoate features a strategically positioned cyano and fluorine substituent on the aromatic ring, delivering enhanced electron-withdrawing character and improved metabolic stability. This combination enables efficient coupling in cross-coupling reactions and facilitates incorporation into bioactive scaffolds. The ester functionality supports further derivatization under standard conditions.

Application

Methyl 2-cyano-4-fluorobenzoate serves as a versatile building block in medicinal chemistry, enabling efficient access to fluorinated heterocycles and bioactive scaffolds. Its dual functionality—cyano and ester groups—facilitates sequential transformations, including nucleophilic addition, reduction, and cyclization reactions. The molecule exhibits excellent bench stability and compatibility with standard synthetic protocols, allowing straightforward purification and integration into multi-step synthesis workflows.

Synthesis

Route1
- In-stock
  
  85953-29-3
- ~73%
- In-stock
  
  127510-96-7
References
- GILEAD CONNECTICUT, INC.; GENENTECH, INC.; CURRIE, Kevin S.; WANG, Xiaojing; YOUNG, Wendy B. Patent: WO2012/31004 A1, 2012 ; Location in patent: Page/Page column 113-114 ; WO 2012/031004 A1
Route2
- In-stock
  
  653-92-9
- 544-92-3
- ~95%
- In-stock
  
  127510-96-7
References
- ASTRAZENECA AB Patent: WO2005/58826 A1, 2005 ; Location in patent: Page/Page column 100 ; WO 2005/058826 A1
Route3
- 544-92-3
- In-stock
  
  85953-29-3
- ~72%
- In-stock
  
  127510-96-7
References
- Wrobel, Jay; Dietrich, Arlene; Woolson, Shiela A.; Millen, Jane; McCaleb, Michael; et al. Journal of Medicinal Chemistry, 1992 , vol. 35, # 24 p. 4613 - 4627

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 50.09
LogP 1.48398
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Methyl 2-cyano-4-fluorobenzoate

CAS No. 127510-96-7

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