5-(5-bromo-2-chlorophenyl)-3-methyl-1,2,4-oxadiazole

• ChemBase ID: 116025
• Molecular Formular: C9H6BrClN2O
• Molecular Mass: 273.51374
• Monoisotopic Mass: 271.9352025
• SMILES: c1(nc(no1)C)c1c(ccc(c1)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)c1onc(n1)C)Cl
• InChI: InChI=1S/C9H6BrClN2O/c1-5-12-9(14-13-5)7-4-6(10)2-3-8(7)11/h2-4H,1H3
• InChIKey: URBAZGGMQQJAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromo-2-chlorophenyl)-3-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(5-bromo-2-chlorophenyl)-3-methyl-1,2,4-oxadiazole
• Synonyms: 5-(5-bromo-2-chlorophenyl)-3-methyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD21091810
• PubChem SID: 162100506
• PubChem CID: 52903733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6929128
• LogD (pH = 7.4): 3.692913
• Log P: 3.692913
• Molar Refractivity: 68.8277 cm^3
• Polarizability: 22.297388 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.495

Product Information

• Purity: 95+%