Butenafine impurity 2

Name: Butenafine impurity 2
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CAS No. 120118-14-1
Cat. No. CS-0148670
Purity≥97%
MDL No.MFCD24609742
AREC Toxic Substance

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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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Structure of 120118-14-1

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General Information

CAS No. 120118-14-1
Cat. No. CS-0148670
Purity ≥97%
MDL No. MFCD24609742
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₈ClN₃
Molecular Weight 217.66
Synonym(s) None
SMILES N#CC1=NC(C2=CC=C(C)C=C2)=C(Cl)N1

Description

5-Chloro-4-(p-tolyl)-1H-imidazole-2-carbonitrile features a rigid, electron-deficient imidazole core paired with a para-tolyl substituent and nitrile functionality. This combination enhances π-stacking potential and provides a stable scaffold for transition metal-catalyzed coupling reactions in synthetic methodology development.

Application

5-Chloro-4-(p-tolyl)-1H-imidazole-2-carbonitrile serves as a versatile building block in medicinal chemistry, enabling the construction of bioactive heterocyclic scaffolds. Its electron-deficient imidazole core facilitates palladium-catalyzed cross-coupling reactions, while the nitrile and chloro groups offer orthogonal handles for further functionalization. The compound exhibits good bench stability and is compatible with standard purification methods, making it well-suited for iterative synthesis workflows in API development.

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 52.47
LogP 2.9102
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Analytical Science Drug Impurity Reference Substance Other Drugs Other impurity

Building Blocks Skeleton Aromatic heterocycle compounds Imidazole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Butenafine impurity 2

CAS No. 120118-14-1

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