3-Chloro-4-formylbenzonitrile

Name: 3-Chloro-4-formylbenzonitrile
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CAS No. 58588-64-0
Cat. No. CS-0130923
Purity≥97%
MDL No.MFCD11036376

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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+
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3-Chloro-4-formylbenzonitrile|CS-0130923

Structure of 58588-64-0

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General Information

CAS No. 58588-64-0
Cat. No. CS-0130923
Purity ≥97%
MDL No. MFCD11036376
Storage 4°C, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₄ClNO
Molecular Weight 165.58
Synonym(s) 2-chloro-4-cyanobenzaldehyde
SMILES N#CC1=CC=C(C=O)C(Cl)=C1

Description

3-Chloro-4-formylbenzonitrile features a trifunctional aromatic core with complementary reactivity at the formyl, nitrile, and chloro substituents. This electron-deficient scaffold enables direct coupling strategies in cross-coupling and multicomponent reactions, offering streamlined access to complex heterocyclic architectures under standard conditions.

Application

3-Chloro-4-formylbenzonitrile serves as a versatile building block in medicinal chemistry, enabling direct introduction of both formyl and nitrile functionalities adjacent to a chlorinated aromatic ring. Its reactivity facilitates nucleophilic additions, amide formations, and heterocycle construction under standard conditions. The molecule exhibits bench stability, ease of purification, and compatibility with common protecting group strategies, making it well-suited for iterative synthesis workflows in API development.

Synthesis

Route1
- 1050477-54-7
- ~%
- In-stock
  
  58588-64-0
References
- BAYER SCHERING PHARMA AKTIENGESELLSCHAFT Patent: US2010/305052 A1, 2010 ; Location in patent: Page/Page column 24 ;
Route2
- 79-46-9
- In-stock
  
  21924-83-4
- ~88%
- In-stock
  
  58588-64-0
References
- THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL Patent: EP1719767 A1, 2006 ; Location in patent: Page/Page column 24-28; 41 ;
Route3
- In-stock
  
  21924-83-4
- ~89%
- In-stock
  
  58588-64-0
References
- Patrick, Donald A.; Bakunov, Stanislav A.; Bakunova, Svetlana M.; Kumar, E.V.K. Suresh; Lombardy, Richard J.; Jones, Susan Kilgore; Bridges, Arlene S.; Zhirnov, Oksana; Hall, James Edwin; Wenzler, Tanja; Brun, Reto; Tidwell, Richard R. Journal of Medicinal Chemistry, 2007 , vol. 50, # 10 p. 2468 - 2485

Safety Information

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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

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Computational Chemistry Data

TPSA 40.86
LogP 2.02418
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Aldehyde

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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3-Chloro-4-formylbenzonitrile

CAS No. 58588-64-0

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