2,2-Difluoro-1,3-benzodioxole-5-acetonitrile

Name: 2,2-Difluoro-1,3-benzodioxole-5-acetonitrile
Brand: ChemScene
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CAS No. 68119-31-3
Cat. No. CS-M2546
Purity≥95%
MDL No.MFCD09923942

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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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2,2-Difluoro-1,3-benzodioxole-5-acetonitrile|CS-M2546

Structure of 68119-31-3

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General Information

CAS No. 68119-31-3
Cat. No. CS-M2546
Purity ≥95%
MDL No. MFCD09923942
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₅F₂NO₂
Molecular Weight 197.14
Synonym(s) 2-(2,2-Difluorobenzo[D][1,3]dioxol-5-YL)acetonitrile
SMILES N#CCC1=CC=C2OC(F)(F)OC2=C1

Description

This difluorinated benzodioxole acetonitrile features a highly electron-deficient aromatic core, enabling robust coupling in transition-metal-catalyzed reactions. The nitrile group provides a polar handle for downstream functionalization, while the geminal difluoro substitution enhances metabolic stability and modulates electronic properties. This compound serves as a key building block for fluorinated heterocycles in medicinal chemistry and materials science.

Application

2,2-Difluoro-1,3-benzodioxole-5-acetonitrile serves as a valuable building block in medicinal chemistry, enabling the introduction of both a fluorinated aromatic core and a nitrile handle for downstream functionalization. Its bench-stable nature and compatibility with standard coupling reactions facilitate efficient synthesis of complex heterocyclic scaffolds and API intermediates.

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 42.25
LogP 2.07418
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic heterocycle compounds Benzodioxolane compounds

Key Words

68119-31-3 sigma68119-31-3 manufacturer68119-31-3 price68119-31-3 structure68119-31-3 SDSbuy 68119-31-368119-31-3 supplier68119-31-3 uses68119-31-3 molecular weightprice of 68119-31-368119-31-3 chemical name formula of 68119-31-3

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2,2-Difluoro-1,3-benzodioxole-5-acetonitrile

CAS No. 68119-31-3

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