4-(trans-4-Pentylcyclohexyl)-benzonitrile

Name: 4-(trans-4-Pentylcyclohexyl)-benzonitrile
Brand: ChemScene
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CAS No. 61204-01-1
Cat. No. CS-W012574
Purity≥98%
MDL No.MFCD00075548

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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+
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4-(trans-4-Pentylcyclohexyl)-benzonitrile|CS-W012574

Structure of 61204-01-1

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General Information

CAS No. 61204-01-1
Cat. No. CS-W012574
Purity ≥98%
MDL No. MFCD00075548
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₈H₂₅N
Molecular Weight 255.41
Synonym(s) trans-4-Pentyl(4-cyanophenyl)cyclohexane
SMILES N#CC1=CC=C([C@H]2CC[C@H](CCCCC)CC2)C=C1

Description

This trans-4-pentylcyclohexyl-substituted benzonitrile features a rigid, hydrophobic alkyl chain that enhances phase stability in liquid crystal formulations. The para-cyano group provides strong dipole alignment, while the trans-cyclohexyl scaffold ensures optimal molecular packing. Ideal for high-performance LC materials requiring thermal resilience and tunable birefringence.

Application

4-(trans-4-Pentylcyclohexyl)benzonitrile serves as a versatile building block in the synthesis of liquid crystal materials and functionalized aromatic systems. Its trans-configured cyclohexyl spacer imparts enhanced molecular rigidity and phase stability, while the terminal nitrile group enables further derivatization via nucleophilic addition or reduction. The compound exhibits good bench stability and facilitates efficient purification by column chromatography, making it suitable for iterative synthetic sequences in materials science and medicinal chemistry applications.

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 23.79
LogP 5.41238
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 5

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Chiral compounds Chiral Building Blocks

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Building Blocks Skeleton Fatty ring compounds Cyclohexane compounds

Material Science Electronic Materials Liquid Crystal (LC) Materials Nematic Liquid Crystals, Smectic Liquid Crystals

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4-(trans-4-Pentylcyclohexyl)-benzonitrile

CAS No. 61204-01-1

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