4-Bromo-3-iodobenzonitrile

Name: 4-Bromo-3-iodobenzonitrile
Brand: ChemScene
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CAS No. 1006715-27-0
Cat. No. CS-0103383
Purity≥95%
MDL No.MFCD18391645

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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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Structure of 1006715-27-0

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General Information

CAS No. 1006715-27-0
Cat. No. CS-0103383
Purity ≥95%
MDL No. MFCD18391645
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₃BrIN
Molecular Weight 307.91
Synonym(s) None
SMILES N#CC1=CC=C(C(I)=C1)Br

Description

4-Bromo-3-iodobenzonitrile features a dual halogenated aromatic core with complementary reactivity at bromine and iodine sites. This orthogonal functionality enables selective cross-coupling transformations in late-stage diversification. The nitrile group enhances solubility and provides a handle for further functionalization, making this compound valuable in the synthesis of complex pharmaceutical intermediates and advanced materials.

Application

4-Bromo-3-iodobenzonitrile serves as a versatile diaryl building block for cross-coupling reactions, enabling the synthesis of biaryl and heteroaryl scaffolds under palladium-catalyzed conditions. The bromo and iodo substituents offer orthogonal reactivity, facilitating sequential functionalization. The nitrile group provides a handle for downstream transformations, including hydrolysis to carboxylic acids or reduction to aldehydes. Bench-stable and readily purified by crystallization, it supports scalable synthesis in medicinal chemistry and materials science applications.

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 : H303-H313-H333
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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4-Bromo-3-iodobenzonitrile

CAS No. 1006715-27-0

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