5-Methyl-3-phenyl-1,2,4-oxadiazole - ≥97% , CAS No.1198-98-7

CAS: 1198-98-7 Cat. No.: M341768 Peso molecular: 160.17 Número EC: 898-393-4

GRADE & PURITY ≥97%

Synonyms

3-Phenyl-5-methyl-1,2,4-oxdiazol | A804388 | 5-methyl-3-phenyl-1,2,4-oxadiazole | Phenylmethyloxadiazole | 1,4-Oxadiazole, 5-methyl-3-phenyl- | 5-methyl-3-phenyl-[1,2,4]oxadiazole | Z57791725 | 3-Phenyl-5-methyl-1,2,4-oxadiazole | EN300-138471 | UNII-4ATY

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-Phenyl-5-methyl-1, 2, 4-oxdiazol | A804388 | 5-methyl-3-phenyl-1, 2, 4-oxadiazole | Phenylmethyloxadiazole | 1, 4-Oxadiazole, 5-methyl-3-phenyl- | 5-methyl-3-phenyl-[1, 2, 4]oxadiazole | Z57791725 | 3-Phenyl-5-methyl-1, 2, 4-oxadiazole | EN300-138471 | UNII-4ATY

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488187145
• Sonrisas canónicas: CC1=NC(=NO1)C2=CC=CC=C2
• IUPAC Name: 5-methyl-3-phenyl-1,2,4-oxadiazole
• InChIKey: VRRLZUXQTZOCKJ-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O/c1-7-10-9(11-12-7)8-5-3-2-4-6-8/h2-6H,1H3
• Isómeros SMILES: CC1=NC(=NO1)C2=CC=CC=C2
• Peso molecular: 160.17
• Reaxy-Rn: 128371
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128371&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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): 33℃-36℃
• Peso molecular: 160.170 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 160.064 Da
• Monoisotopic Mass: 160.064 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 145.000
• 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