5-Chloro-2-methoxybenzonitrile

Name: 5-Chloro-2-methoxybenzonitrile
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CAS No. 55877-79-7
Cat. No. CS-W017825
Purity≥98%
MDL No.MFCD00052867

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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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5-Chloro-2-methoxybenzonitrile|CS-W017825

Structure of 55877-79-7

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General Information

CAS No. 55877-79-7
Cat. No. CS-W017825
Purity ≥98%
MDL No. MFCD00052867
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆ClNO
Molecular Weight 167.59
Synonym(s) MBA-005346
SMILES ClC1=CC(=C(C=C1)OC)C#N

Description

5-Chloro-2-methoxybenzonitrile features a chlorine substituent at the 5-position and a methoxy group at the 2-position, flanking a nitrile moiety on a benzene ring. This electron-deficient aryl scaffold enables efficient coupling in cross-coupling reactions and serves as a key intermediate in agrochemical and pharmaceutical synthesis.

Application

5-Chloro-2-methoxybenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient access to substituted benzimidazoles, quinolines, and other heterocyclic scaffolds. The nitrile group facilitates nucleophilic addition and cyclization reactions, while the chloro and methoxy functionalities provide orthogonal handles for palladium-catalyzed cross-coupling and directed metalation. Its bench-stable nature and straightforward purification support scalable applications in process development.

Safety Information

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GHS Pictogram :	GHS No : GHS06
Signal Word : Danger	UN#: 3439
Class : 6.1	Packing Group : Ⅲ
Hazard Statements : H302-H312-H315-H319-H331-H335
Precautionary Statements : P264-P270-P330-P405-P501

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Computational Chemistry Data

TPSA 33.02
LogP 2.22028
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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5-Chloro-2-methoxybenzonitrile

CAS No. 55877-79-7

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