p-Octyloxybenzylidene p-cyanoaniline - ≥97% , CAS No.41682-73-9

CAS: 41682-73-9 Cat. No.: P1047841 Molecular Weight: 334.500

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C#N
• IUPAC Name: 4-[(4-octoxyphenyl)methylideneamino]benzonitrile
• InChIKey: OUUJTVZTPFJGMR-UHFFFAOYSA-N
• INCHI: 1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3
• Molecular Weight: 334.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzonitriles Alkyl aryl ethers Shiff bases Propargyl-type 1,3-dipolar organic compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzonitrile - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Shiff base - Aldimine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Imine - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 334.500 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 334.205 Da
• Monoisotopic Mass: 334.205 Da
• Topological Polar Surface Area: 45.400 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