4-Bromo-3-ethylbenzonitrile

Name: 4-Bromo-3-ethylbenzonitrile
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CAS No. 170230-29-2
Cat. No. CS-0152553
Purity≥96%
MDL No.MFCD19686187

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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 170230-29-2

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General Information

CAS No. 170230-29-2
Cat. No. CS-0152553
Purity ≥96%
MDL No. MFCD19686187
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₈BrN
Molecular Weight 210.07
Synonym(s) 4-broMo-3-ethyl-Benzonitrile
SMILES CCC1=C(C=CC(=C1)C#N)Br

Description

4-Bromo-3-ethylbenzonitrile features a nitrile group flanked by bromine and ethyl substituents on a benzene ring, enabling selective functionalization in cross-coupling reactions. This electron-deficient aryl halide integrates readily into complex scaffolds under standard conditions.

Application

4-Bromo-3-ethylbenzonitrile serves as a versatile building block in medicinal chemistry and cross-coupling synthesis. The nitrile group enables subsequent transformations to carboxylic acids, amides, or heterocycles, while the bromine atom facilitates palladium-catalyzed coupling reactions. Its ethyl substituent provides steric and electronic tuning for downstream applications. Bench-stable and readily purified by column chromatography, it functions reliably in standard synthetic workflows requiring functional group orthogonality and scalability.

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-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 2.88318
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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4-Bromo-3-ethylbenzonitrile

CAS No. 170230-29-2

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