Methyl 3-chloro-5-cyanobenzoate

Name: Methyl 3-chloro-5-cyanobenzoate
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CAS No. 327056-72-4
Cat. No. CS-W022827
Molecule weight195.60
Purity≥97%
MDL No.MFCD11976045

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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 3-chloro-5-cyanobenzoate|CS-W022827

Structure of 327056-72-4

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General Information

CAS No. 327056-72-4
Cat. No. CS-W022827
Purity ≥97%
MDL No. MFCD11976045
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, 3-chloro-5-cyano-, methyl ester
SMILES O=C(OC)C1=CC(C#N)=CC(Cl)=C1

Description

Methyl 3-chloro-5-cyanobenzoate features a strategically positioned chloro group ortho to the ester and a cyano group para to the ester, creating a highly electron-deficient aromatic scaffold. This combination enables selective reactivity in cross-coupling processes and facilitates incorporation into complex molecular architectures under mild conditions. The compound exhibits excellent bench stability and solubility in common organic solvents, streamlining handling during synthetic workflows.

Application

Methyl 3-chloro-5-cyanobenzoate serves as a versatile building block in medicinal chemistry, enabling efficient access to substituted benzimidazoles and heterocyclic scaffolds via nucleophilic aromatic substitution. The ortho-chloro and meta-cyano groups provide orthogonal reactivity for sequential functionalization. Its bench-stable nature and compatibility with standard coupling conditions facilitate straightforward purification and scalability in API intermediate synthesis.

Synthesis

Route1
- 917388-36-4
- ~%
- In-stock
  
  327056-72-4
References
- Takeda Pharmaceutical Company Limited Patent: EP2077262 A1, 2009 ; Location in patent: Page/Page column 72 ;
Route2
- In-stock
  
  327056-75-7
- ~%
- In-stock
  
  327056-72-4
References
- Wagenen, Bradford Van; Stormann, Thomas M.; Moe, Scott T.; Sheehan, Susan M.; McLeod, Donald A.; Smith, Daryl L.; Isaac, Methvin Benjamin; Slassi, Abdelmalik Patent: US2003/55085 A1, 2003 ; US 20030055085 A1

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

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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

Key Words

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Methyl 3-chloro-5-cyanobenzoate

CAS No. 327056-72-4

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