4,5-Difluorophthalonitrile

Name: 4,5-Difluorophthalonitrile
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 134450-56-9
Cat. No. CS-0157898
Purity≥98%
MDL No.MFCD00061281

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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 134450-56-9

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General Information

CAS No. 134450-56-9
Cat. No. CS-0157898
Purity ≥98%
MDL No. MFCD00061281
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₂F₂N₂
Molecular Weight 164.11
Synonym(s) 1,2-Dicyano-4,5-difluorobenzene
SMILES C1=C(C#N)C(=CC(=C1F)F)C#N

Description

4,5-Difluorophthalonitrile features two fluorine atoms at the 4 and 5 positions of the phthalonitrile core, enhancing electron-withdrawal and improving reactivity in nucleophilic aromatic substitution. This bench-stable compound integrates readily into heterocyclic systems, enabling efficient synthesis of fluorinated pharmaceutical intermediates and advanced materials.

Application

4,5-Difluorophthalonitrile serves as a versatile building block in synthetic organic chemistry, enabling the construction of fluorinated heterocycles via cyclization reactions. Its dual nitrile groups and electron-deficient aromatic core facilitate nucleophilic aromatic substitution and transition-metal-catalyzed coupling processes. The molecule exhibits good bench stability and functional group tolerance, making it well-suited for iterative synthesis in medicinal chemistry and materials science applications.

Synthesis

Route1
- 557-21-1
- In-stock
  
  64695-78-9
- ~92%
- In-stock
  
  134450-56-9
References
- Iqbal, Zafar; Lyubimtsev, Alexey; Hanack, Michael Synlett, 2008 , # 15 p. 2287 - 2290

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS06
Signal Word : Danger	UN#: 2811
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 47.58
LogP 1.70816
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Material Science Material Building Blocks Phthalocyanine Building Blocks Phthalonitriles

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4,5-Difluorophthalonitrile

CAS No. 134450-56-9

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