3,4-Difluoro-5-nitrobenzonitrile

Name: 3,4-Difluoro-5-nitrobenzonitrile
Brand: ChemScene
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CAS No. 1119454-07-7
Cat. No. CS-0157703
Purity≥98%
MDL No.MFCD11110377

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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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3,4-Difluoro-5-nitrobenzonitrile|CS-0157703

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General Information

CAS No. 1119454-07-7
Cat. No. CS-0157703
Purity ≥98%
MDL No. MFCD11110377
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₂F₂N₂O₂
Molecular Weight 184.10
Synonym(s) 4,5-difluoro-3-nitrobenzenecarbonitrile
SMILES C1=C(C=C(C(=C1F)F)[N+](=O)[O-])C#N

Description

3,4-Difluoro-5-nitrobenzonitrile features a trifunctional aromatic core with electron-withdrawing fluorine and nitro groups paired with a nitrile handle. This combination enables direct coupling in cross-coupling reactions and facilitates incorporation into bioactive scaffolds. The molecule exhibits enhanced reactivity under standard conditions while maintaining bench stability and moisture tolerance.

Application

3,4-Difluoro-5-nitrobenzonitrile serves as a versatile building block in medicinal chemistry, enabling efficient access to fluorinated heterocycles and bioactive scaffolds. Its dual electrophilic sites—nitro and cyano groups—facilitate sequential functionalization via nucleophilic substitution or coupling reactions. The molecule exhibits excellent bench stability and compatibility with standard synthetic protocols, allowing straightforward purification and integration into complex molecular architectures.

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+H312+H332
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P501

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Computational Chemistry Data

TPSA 66.93
LogP 1.74468
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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3,4-Difluoro-5-nitrobenzonitrile

CAS No. 1119454-07-7

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