2-(4-Bromophenyl)-5-(1-Naphthyl)-1，3，4-Oxadiazole - ≥97% , CAS No.68047-37-0

CAS: 68047-37-0 Cat. No.: O698523 Número EC: 268-288-2 PubChem CID: 631794

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)C4=CC=C(C=C4)Br
• IUPAC Name: 2-(4-bromophenyl)-5-naphthalen-1-yl-1,3,4-oxadiazole
• InChIKey: VZEIYIPOCFGTPV-UHFFFAOYSA-N
• INCHI: 1S/C18H11BrN2O/c19-14-10-8-13(9-11-14)17-20-21-18(22-17)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H
• Isómeros SMILES: C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)C4=CC=C(C=C4)Br
• CAS alternativo: 68047-37-0
• PubChem CID: 631794

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Bromobenzenes Aryl bromides Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - 1,3,4-oxadiazole - Azole - Heteroaromatic compound - Oxadiazole - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

• Peso molecular: 351.200 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 350.005 Da
• Monoisotopic Mass: 350.005 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 372.000
• 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