3-Bromo-4-iodobenzonitrile

Name: 3-Bromo-4-iodobenzonitrile
Brand: ChemScene
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CAS No. 1000577-94-5
Cat. No. CS-0041081
Purity≥97%
MDL No.MFCD09800817

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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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General Information

CAS No. 1000577-94-5
Cat. No. CS-0041081
Purity ≥97%
MDL No. MFCD09800817
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₃BrIN
Molecular Weight 307.91
Synonym(s) 3-BROMO-4-IODOBENZONITRI
SMILES N#CC1=CC=C(I)C(Br)=C1

Description

3-Bromo-4-iodobenzonitrile features a dual halogenated aromatic core with complementary reactivity, enabling efficient cross-coupling transformations. The nitrile group provides a polar handle for downstream functionalization, while the ortho-bromo and meta-iodo substituents offer selective coupling sites under palladium catalysis. This compound serves as a key building block in the synthesis of complex heterocycles and pharmaceutical intermediates.

Application

3-Bromo-4-iodobenzonitrile serves as a versatile building block in cross-coupling chemistry, enabling the construction of biaryl scaffolds via palladium-catalyzed reactions. The ortho-bromo and meta-iodo substituents offer complementary reactivity for sequential functionalization, while the nitrile group provides a handle for downstream transformations. Its bench-stable nature and compatibility with standard coupling conditions make it well-suited for medicinal chemistry and materials synthesis workflows.

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 23.79
LogP 2.92538
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-Bromo-4-iodobenzonitrile

CAS No. 1000577-94-5

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