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

• ChemBase ID: 271951
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c1(c2c(Br)cccc2)nnco1
• Canonical SMILES: Brc1ccccc1c1nnco1
• InChI: InChI=1S/C8H5BrN2O/c9-7-4-2-1-3-6(7)8-11-10-5-12-8/h1-5H
• InChIKey: CLXZPEZUBVRIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01574783
• PubChem SID: 164327861
• PubChem CID: 17608696

CALCULATED PROPERTIES

• Polarizability: 18.573824 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.285

Product Information

• Purity: 95%