2-(3-bromophenyl)-1,3,4-oxadiazole

• ChemBase ID: 257014
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c1(nnco1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1nnco1
• InChI: InChI=1S/C8H5BrN2O/c9-7-3-1-2-6(4-7)8-11-10-5-12-8/h1-5H
• InChIKey: WKAUICDGONASOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(3-bromophenyl)-1,3,4-oxadiazole
• Synonyms: 2-(3-bromophenyl)-1,3,4-oxadiazole

Database IDs

• CAS Number: 5378-34-7
• MDL Number: MFCD04444324
• PubChem SID: 164312924
• PubChem CID: 978127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7482084
• LogD (pH = 7.4): 1.7482084
• Log P: 1.7482084
• Molar Refractivity: 59.708 cm^3
• Polarizability: 18.569353 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.435

Product Information

• Purity: 95%