4-(3-Pyridyloxy)benzaldehyde - ≥95% , CAS No.87626-41-3

CAS: 87626-41-3 Cat. No.: B709282 Molecular Weight: 199.21 EC Number: 689-058-1

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)OC2=CC=C(C=C2)C=O
• IUPAC Name: 4-pyridin-3-yloxybenzaldehyde
• InChIKey: VNZCKMVWWJJZIL-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO2/c14-9-10-3-5-11(6-4-10)15-12-2-1-7-13-8-12/h1-9H
• Isomeric SMILES: C1=CC(=CN=C1)OC2=CC=C(C=C2)C=O
• Molecular Weight: 199.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Benzaldehydes Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Benzaldehyde - Phenoxy compound - Benzoyl - Phenol ether - Aryl-aldehyde - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Aldehyde - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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: 199.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 199.063 Da
• Monoisotopic Mass: 199.063 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 200.000
• 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