4-(4-Cyanophenyl)phenyl 4-butylcyclohexane-1-carboxylate - ≥98% , CAS No.298219-51-9

CAS: 298219-51-9 Cat. No.: C1019927 Molecular Weight: 361.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)C3=CC=C(C=C3)C#N
• IUPAC Name: [4-(4-cyanophenyl)phenyl] 4-butylcyclohexane-1-carboxylate
• InChIKey: UPZWPROWEKXOLJ-UHFFFAOYSA-N
• INCHI: 1S/C24H27NO2/c1-2-3-4-18-5-11-22(12-6-18)24(26)27-23-15-13-21(14-16-23)20-9-7-19(17-25)8-10-20/h7-10,13-16,18,22H,2-6,11-12H2,1H3
• Molecular Weight: 361.500

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: Phenol esters Phenoxy compounds Benzonitriles Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Phenol ester - Benzonitrile - Phenoxy compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Carbonyl group - Organic oxygen 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

• Molecular Weight: 361.500 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 361.204 Da
• Monoisotopic Mass: 361.204 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 498.000
• 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