1,4-Di(4H-1,2,4-triazol-4-yl)benzene

Name: 1,4-Di(4H-1,2,4-triazol-4-yl)benzene
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CAS No. 681004-60-4
Cat. No. CS-0110423
Purity≥97%
MDL No.MFCD31380110

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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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1,4-Di(4H-1,2,4-triazol-4-yl)benzene|CS-0110423

Structure of 681004-60-4

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General Information

CAS No. 681004-60-4
Cat. No. CS-0110423
Purity ≥97%
MDL No. MFCD31380110
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₀H₈N₆
Molecular Weight 212.22
Synonym(s) 4,4'-(1,4-Phenylene)bis(4H-1,2,4-triazole)
SMILES N=1N=CN(C1)C2=CC=C(C=C2)N3C=NN=C3

Description

1,4-Di(4H-1,2,4-triazol-4-yl)benzene is a rigid, electron-rich aromatic ligand featuring two triazole moieties positioned at para-axes. This configuration enables robust coordination in metal-organic frameworks and supramolecular architectures, offering enhanced structural stability and tunable porosity for gas storage and catalytic applications.

Application

1,4-Di(4H-1,2,4-triazol-4-yl)benzene serves as a versatile bifunctional building block in coordination chemistry and materials science. Its two 1,2,4-triazole moieties enable robust metal coordination, facilitating the construction of porous coordination polymers and metal–organic frameworks. The compound exhibits excellent bench stability, moderate solubility in polar aprotic solvents, and tolerance to common functional groups, making it well-suited for modular synthesis and scale-up applications in advanced material development.

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-P330-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 61.42
LogP 0.848
H_Acceptors 6
H_Donors 0
Rotatable_Bonds 2

Key Words

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1,4-Di(4H-1,2,4-triazol-4-yl)benzene

CAS No. 681004-60-4

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