2-(2-Naphtyloxy)benzonitrile - ≥95% , CAS No.1041593-26-3

CAS: 1041593-26-3 Cat. No.: B693164 Formule: C₁₇H₁₁NO Poids moléculaire: 245.27 PubChem CID: 29544529

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

C1=CC=C2C=C(C=CC2=C1)OC3=CC=CC=C3C#N

IUPAC Name

2-naphthalen-2-yloxybenzonitrile

InChIKey

QGWGXDZTSVIHTI-UHFFFAOYSA-N

INCHI

1S/C17H11NO/c18-12-15-7-3-4-8-17(15)19-16-10-9-13-5-1-2-6-14(13)11-16/h1-11H

Isomères SMILES

C1=CC=C2C=C(C=CC2=C1)OC3=CC=CC=C3C#N

PubChem CID

29544529

Poids moléculaire

245.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Naphthalenes Phenoxy compounds Phenol ethers Benzonitriles Nitriles Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Diaryl ether - Naphthalene - Phenoxy compound - Phenol ether - Benzonitrile - Benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homopolycyclic 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

Propriétés chimiques et physiques

• Poids moléculaire: 245.270 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 245.084 Da
• Monoisotopic Mass: 245.084 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 344.000
• 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