Methyl 5-chloro-2-cyanobenzoate

Name: Methyl 5-chloro-2-cyanobenzoate
Brand: ChemScene
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CAS No. 439117-38-1
Cat. No. CS-W022867
Purity≥97%
MDL No.None

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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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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Methyl 5-chloro-2-cyanobenzoate|CS-W022867

Structure of 439117-38-1

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General Information

CAS No. 439117-38-1
Cat. No. CS-W022867
Purity ≥97%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₆ClNO₂
Molecular Weight 195.60
Synonym(s) BENZOIC ACID, 5-CHLORO-2-CYANO-, METHYL ESTER
SMILES O=C(OC)C1=CC(Cl)=CC=C1C#N

Description

Methyl 5-chloro-2-cyanobenzoate features a sterically accessible benzene ring bearing electron-withdrawing chloro and cyano groups at meta positions, enabling efficient coupling in cross-coupling and Ullmann-type reactions. The ester functionality provides solubility in common organic solvents and compatibility with bench-stable handling protocols.

Application

Methyl 5-chloro-2-cyanobenzoate serves as a versatile building block in medicinal chemistry, enabling efficient access to substituted benzimidazoles and other heterocyclic scaffolds via cyclization reactions. The ortho-cyano and ester groups exhibit complementary reactivity, facilitating nucleophilic addition and subsequent ring formation under mild conditions. Bench-stable and readily purified by recrystallization, it supports scalable synthesis and is compatible with a broad range of functional group transformations in multi-step routes.

Synthesis

Route1
- 14221-01-3
- In-stock
  
  27007-53-0
- ~88%
- In-stock
  
  439117-38-1
References
- Merck and Co., Inc. Patent: US6528503 B2, 2003 ;
Route2
- 557-21-1
- In-stock
  
  27007-53-0
- ~%
- In-stock
  
  439117-38-1
References
- MERCK SHARP and DOHME CORP.; XU, Libo; CHOBANIAN, Harry; CAMPBELL, Brian, T.; GUO, Yan; PIO, Barbara; ZHANG, Rui Patent: WO2014/25658 A1, 2014 ; Location in patent: Page/Page column 25 ;
Route3
- 557-21-1
- 494210-98-9
- ~10%
- In-stock
  
  439117-38-1
References
- Frantz, Doug E.; Weaver, Damian G.; Carey, James P.; Kress, Michael H.; Dolling, Ulf H. Organic Letters, 2002 , vol. 4, # 26 p. 4717 - 4718

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 1.99828
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

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Methyl 5-chloro-2-cyanobenzoate

CAS No. 439117-38-1

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