2-(2-(Hydroxymethyl)phenoxy)benzonitrile - ≥95% , CAS No.59167-65-6

CAS: 59167-65-6 Cat. No.: P700555 Peso molecular: 225.25 PubChem CID: 2763338

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)CO)OC2=CC=CC=C2C#N
• IUPAC Name: 2-[2-(hydroxymethyl)phenoxy]benzonitrile
• InChIKey: UTBJBTJQWREABX-UHFFFAOYSA-N
• INCHI: 1S/C14H11NO2/c15-9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)10-16/h1-8,16H,10H2
• Isómeros SMILES: C1=CC=C(C(=C1)CO)OC2=CC=CC=C2C#N
• PubChem CID: 2763338
• Peso molecular: 225.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Benzyl alcohols Benzonitriles Nitriles Primary alcohols Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzonitrile - Phenoxy compound - Benzyl alcohol - Phenol ether - Ether - Carbonitrile - Nitrile - Alcohol - Organooxygen compound - Organonitrogen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Propiedades químicas y físicas

• Punto de fusión (°C): 54-57°
• Peso molecular: 225.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 225.079 Da
• Monoisotopic Mass: 225.079 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 283.000
• 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