Trans-4-[4-(4-n-Pentylcyclohexyl)phenyl]benzonitrile - ≥99% , CAS No.68065-81-6

CAS: 68065-81-6 Cat. No.: T124119 Molecular Weight: 331.5 EC Number: 268-333-6 PubChem CID: 106491

GRADE & PURITY ≥99%

Synonyms

1,1',1''-phosphoryltriaziridine | VERTEC XL 110 | A24024 | (R)-Methyl 2-hydroxypropanoate;Methyl D-lactate;D-Lactic acid methyl ester | 4-[4-(trans-4-Pentylcyclohexyl)phenyl]benzonitrile | trans-4-(4-Pentylcyclohexyl)-4'-cyanobiphenyl | -4-[4-(4-n-Pentylc

Storage

Room temperature

Shipped In

Normal

Overview

application：

It finds its application as an intermediate of polymer-dispersed liquid crystals (PDLCs) are a relatively new class of materials that hold promise for many applications ranging from switchable windows to projection displays. These materials, which are simply a combined application of polymers and liquid crystals, are the focus of extensive research in the display industry.

Specifications

Synonyms

1, 1', 1''-phosphoryltriaziridine | VERTEC XL 110 | A24024 | (R)-Methyl 2-hydroxypropanoate;Methyl D-lactate;D-Lactic acid methyl ester | 4-[4-(trans-4-Pentylcyclohexyl)phenyl]benzonitrile | trans-4-(4-Pentylcyclohexyl)-4'-cyanobiphenyl | -4-[4-(4-n-Pentylc

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488187391
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187391
• Canonical Smiles: CCCCCC1CCC(CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N
• IUPAC Name: 4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile
• InChIKey: QKEBUASRTJNJJS-UHFFFAOYSA-N
• INCHI: 1S/C24H29N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22/h8-9,12-17,19,21H,2-7,10-11H2,1H3
• Isomeric SMILES: CCCCCC1CCC(CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N
• PubChem CID: 106491
• Molecular Weight: 331.5
• Reaxy-Rn: 2483385

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: Benzonitriles Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Boil Point(°C): 211 °C
• Melt Point(°C): 95-97°C
• Molecular Weight: 331.500 g/mol
• XLogP3: 8.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 331.23 Da
• Monoisotopic Mass: 331.23 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 409.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1