2,2',2''-(benzene-1,3,5-triyl)triacetonitrile

Name: 2,2',2''-(benzene-1,3,5-triyl)triacetonitrile
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CAS No. 80935-59-7
Cat. No. CS-0146160
Purity≥97%
MDL No.MFCD30491308

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2,2',2''-(benzene-1,3,5-triyl)triacetonitrile|CS-0146160

Structure of 80935-59-7

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General Information

CAS No. 80935-59-7
Cat. No. CS-0146160
Purity ≥97%
MDL No. MFCD30491308
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₂H₉N₃
Molecular Weight 195.22
Synonym(s) (benzene-1,3,5-triyl)triacetonitrile
SMILES N#CCC1=CC(CC#N)=CC(CC#N)=C1

Description

This tricyanomethylbenzene derivative features three acetonitrile groups positioned at the 1,3,5-positions of a benzene ring, delivering a highly electron-deficient core. The molecule integrates readily into conjugated systems and serves as a robust scaffold for modular synthesis, particularly in materials chemistry and coordination-driven architectures.

Application

2,2',2''-(Benzene-1,3,5-triyl)triacetonitrile serves as a versatile tri-functional building block in synthetic organic chemistry, enabling the construction of complex heterocyclic scaffolds and molecular architectures. Its three nitrile groups exhibit high stability under standard reaction conditions, tolerate diverse functional groups, and participate reliably in nucleophilic additions, cyclizations, and metal-catalyzed transformations. The molecule's symmetry and bench-stable nature facilitate straightforward purification and integration into multi-step syntheses for pharmaceutical and materials applications.

Safety Information

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Computational Chemistry Data

TPSA 71.37
LogP 1.88484
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 3

Key Words

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2,2',2''-(benzene-1,3,5-triyl)triacetonitrile

CAS No. 80935-59-7

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