4-Amino-3-bromo-5-fluorobenzonitrile

Name: 4-Amino-3-bromo-5-fluorobenzonitrile
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CAS No. 874880-58-7
Cat. No. CS-0029825
Molecule weight215.02
Purity≥98%
MDL No.MFCD08059375

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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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4-Amino-3-bromo-5-fluorobenzonitrile|CS-0029825

Structure of 874880-58-7

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General Information

CAS No. 874880-58-7
Cat. No. CS-0029825
Purity ≥98%
MDL No. MFCD08059375
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₄BrFN₂
Molecular Weight 215.02
Synonym(s) 4-Amino-5-bromo-3-fluorobenzonitrile
SMILES N#CC1=CC(F)=C(N)C(Br)=C1

Description

4-Amino-3-bromo-5-fluorobenzonitrile features a strategically positioned amino group enabling direct coupling in pharmaceutical intermediates, while the bromo and fluoro substituents offer orthogonal reactivity for cross-coupling transformations. The nitrile moiety enhances solubility and serves as a handle for derivatization. This electron-deficient aromatic system facilitates efficient functionalization under standard conditions.

Application

4-Amino-3-bromo-5-fluorobenzonitrile serves as a versatile building block in the synthesis of functionalized aromatic scaffolds. The molecule combines an electron-rich amino group with orthogonal halogen handles (bromo and fluoro), enabling sequential cross-coupling reactions under palladium catalysis. Its bench-stable nature, combined with excellent functional group tolerance, facilitates efficient diversification for applications in medicinal chemistry and materials science.

Safety Information

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GHS Pictogram :	GHS No : GHS06
Signal Word : Danger	UN#: 3439
Class : 6.1	Packing Group : Ⅲ
Hazard Statements : H301+H311+H331-H315-H319
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P361-P405-P501

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Computational Chemistry Data

TPSA 49.81
LogP 2.04208
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Fluoride

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-Amino-3-bromo-5-fluorobenzonitrile

CAS No. 874880-58-7

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