3-Bromo-4,5-dihydroxybenzonitrile

Name: 3-Bromo-4,5-dihydroxybenzonitrile
Brand: ChemScene
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CAS No. 38897-25-5
Cat. No. CS-0590142
Molecule weight214.02
Purity≥98%
MDL No.None

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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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3-Bromo-4,5-dihydroxybenzonitrile|CS-0590142

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General Information

CAS No. 38897-25-5
Cat. No. CS-0590142
Purity ≥98%
MDL No. None
Storage 4°C, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₄BrNO₂
Molecular Weight 214.02
Synonym(s) None
SMILES N#CC1=CC(O)=C(O)C(Br)=C1

Description

3-Bromo-4,5-dihydroxybenzonitrile features a brominated aromatic core with two adjacent hydroxyl groups and a nitrile functionality, enabling selective coupling reactions. This electron-deficient scaffold integrates readily into bioactive molecule design, offering enhanced solubility and stability under standard conditions for medicinal chemistry applications.

Application

3-Bromo-4,5-dihydroxybenzonitrile serves as a versatile building block for the synthesis of bioactive heterocycles and pharmaceutical intermediates. Its ortho-dihydroxy functionality enables facile metal-catalyzed coupling reactions, while the nitrile group offers compatibility with nucleophilic additions and cyclizations. The bromine atom provides a reliable handle for palladium-catalyzed cross-coupling transformations, facilitating the construction of complex aromatic scaffolds under standard reaction conditions. This compound exhibits good bench stability and is amenable to purification via recrystallization or chromatography, making it well-suited for iterative synthetic workflows in medicinal chemistry and process 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-H312-H315-H319-H332-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362-P405-P501

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Computational Chemistry Data

TPSA 64.25
LogP 1.73198
H_Acceptors 3
H_Donors 2
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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3-Bromo-4,5-dihydroxybenzonitrile

CAS No. 38897-25-5

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