3-(4-Bromophenyl)-5-methyl-1,2,4-oxadiazole - ≥95% , CAS No.118183-92-9

CAS: 118183-92-9 Cat. No.: B179856 Molecular Weight: 239.07

GRADE & PURITY ≥95%

Synonyms

3-(4-bromophenyl)-5-methyl-1,2,4oxadiazole | 3-(4-bromophenyl)-5-methyl-1,2,4-oxadiazole | 1-bromo-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzene | AKOS015835650 | 3-(4-Bromophenyl)-5-methyl-1,2,4-oxadiazole, AldrichCPR | DTXSID50356408 | FT-0711744 | MFCD00487

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3-(4-bromophenyl)-5-methyl-1, 2, 4oxadiazole | 3-(4-bromophenyl)-5-methyl-1, 2, 4-oxadiazole | 1-bromo-4-(5-methyl-1, 2, 4-oxadiazol-3-yl)benzene | AKOS015835650 | 3-(4-Bromophenyl)-5-methyl-1, 2, 4-oxadiazole, AldrichCPR | DTXSID50356408 | FT-0711744 | MFCD00487

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NC(=NO1)C2=CC=C(C=C2)Br
• IUPAC Name: 3-(4-bromophenyl)-5-methyl-1,2,4-oxadiazole
• InChIKey: YWBIOYGLRGIJRT-UHFFFAOYSA-N
• INCHI: InChI=1S/C9H7BrN2O/c1-6-11-9(12-13-6)7-2-4-8(10)5-3-7/h2-5H,1H3
• Isomeric SMILES: CC1=NC(=NO1)C2=CC=C(C=C2)Br
• Molecular Weight: 239.07
• Reaxy-Rn: 153630
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=153630&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Bromobenzenes Aryl bromides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 239.070 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 237.974 Da
• Monoisotopic Mass: 237.974 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 171.000
• 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