4-Bromo-3-fluorophenylacetonitrile

Name: 4-Bromo-3-fluorophenylacetonitrile
Brand: ChemScene
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CAS No. 499983-13-0
Cat. No. CS-W007904
Purity≥97%
MDL No.MFCD12756199

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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+
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4-Bromo-3-fluorophenylacetonitrile|CS-W007904

Structure of 499983-13-0

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Description

4-Bromo-3-fluorophenylacetonitrile features a strategically positioned bromine and fluorine substituent on the phenyl ring, enabling selective cross-coupling reactions. The nitrile group provides a handle for further functionalization, while the halogen atoms facilitate palladium-catalyzed transformations under mild conditions. This compound serves as a key intermediate in the synthesis of bioactive molecules and advanced materials.

Application

4-Bromo-3-fluorophenylacetonitrile serves as a versatile building block in medicinal chemistry, enabling efficient construction of biologically relevant heterocycles via palladium-catalyzed cross-coupling reactions. The ortho-halogenated arylacetonitrile motif offers excellent functional group tolerance and bench stability, facilitating downstream transformations such as nucleophilic addition and cyclization. Its compatibility with standard synthetic workflows makes it ideal for rapid scaffold diversification in API development.

General Information

CAS No. 499983-13-0
Cat. No. CS-W007904
Purity ≥97%
MDL No. MFCD12756199
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₅BrFN
Molecular Weight 214.03
Synonym(s) 4-Bromo-3-fluorobenzyl cyanide
SMILES BrC1=C(C=C(C=C1)CC#N)F

Computational Chemistry Data

TPSA 23.79
LogP 2.65428
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 1

Safety Information

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GHS Pictogram :	GHS No : GHS06
Signal Word : Danger	UN#: 3439
Class : 6.1	Packing Group : Ⅲ
Hazard Statements : H302+H312-H315-H319-H331-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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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-fluorophenylacetonitrile

CAS No. 499983-13-0

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