2-bromo-5-phenyl-1,3,4-oxadiazole

• ChemBase ID: 67016
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: o1c(nnc1c1ccccc1)Br
• Canonical SMILES: Brc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C8H5BrN2O/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: XMTNHCRGHQLOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-phenyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-bromo-5-phenyl-1,3,4-oxadiazole
• Synonyms: 2-Bromo-5-phenyl-1,3,4-oxadiazole

Database IDs

• CAS Number: 51039-53-3
• MDL Number: MFCD06660932
• PubChem SID: 162032752
• PubChem CID: 16227452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0435228
• LogD (pH = 7.4): 2.0435228
• Log P: 2.0435228
• Molar Refractivity: 59.71 cm^3
• Polarizability: 18.6991 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 105°C
• Hydrophobicity(logP): 1.554

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%