2-Bromo-5-cyanobenzoic acid

Name: 2-Bromo-5-cyanobenzoic acid
Brand: ChemScene
Availability: InStock
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CAS No. 845616-12-8
Cat. No. CS-W019084
Purity≥98%
MDL No.MFCD11847005

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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+

An item is classified as a dangerous good if our website displays Hazardous Material (HazMat) information for it.

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Structure of 845616-12-8

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Description

2-Bromo-5-cyanobenzoic acid features a bromine atom at the ortho position and a cyano group at the para position relative to the carboxylic acid, creating a highly functionalized aromatic scaffold. This electronic complementarity enables direct coupling in cross-coupling reactions and facilitates downstream derivatization in synthetic pathways requiring dual activation sites.

Application

2-Bromo-5-cyanobenzoic acid serves as a versatile building block in medicinal chemistry and materials science, enabling efficient access to functionalized aromatic scaffolds. Its compatibility with palladium-catalyzed cross-coupling reactions—particularly Suzuki and Negishi couplings—facilitates the construction of biaryl architectures. The carboxylic acid group allows for direct derivatization or activation, while the bromo and cyano functionalities offer orthogonal handles for further diversification. Bench-stable and readily purified by recrystallization, it supports scalable synthesis and integration into multi-step sequences.

General Information

CAS No. 845616-12-8
Cat. No. CS-W019084
Purity ≥98%
MDL No. MFCD11847005
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₄BrNO₂
Molecular Weight 226.03
Synonym(s) None
SMILES OC(=O)C1=C(Br)C=CC(=C1)C#N

Computational Chemistry Data

TPSA 61.09
LogP 2.01898
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 1

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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Other Classifications

Building Blocks Functional Group Carboxylic Acid

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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2-Bromo-5-cyanobenzoic acid

CAS No. 845616-12-8

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