2-Phenoxybenzonitrile - ≥97% , CAS No.6476-32-0

CAS: 6476-32-0 Cat. No.: P726903 Formule: C₁₃H₉NO Poids moléculaire: 195.22 Numéro CE: 642-748-6 PubChem CID: 12548616

GRADE & PURITY ≥97%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: C1=CC=C(C=C1)OC2=CC=CC=C2C#N
• IUPAC Name: 2-phenoxybenzonitrile
• InChIKey: BNVCOVNARIQBEO-UHFFFAOYSA-N
• INCHI: 1S/C13H9NO/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9H
• Isomères SMILES: C1=CC=C(C=C1)OC2=CC=CC=C2C#N
• CAS alternatif: 6476-32-0
• PubChem CID: 12548616
• Poids moléculaire: 195.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Benzonitriles Nitriles Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Benzonitrile - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 195.220 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 195.068 Da
• Monoisotopic Mass: 195.068 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 236.000
• 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