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

• ChemBase ID: 118851
• Molecular Formular: C9H6BrClN2O
• Molecular Mass: 273.51374
• Monoisotopic Mass: 271.9352025
• SMILES: n1c(noc1C)c1cc(c(cc1)Br)Cl
• Canonical SMILES: Cc1onc(n1)c1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C9H6BrClN2O/c1-5-12-9(13-14-5)6-2-3-7(10)8(11)4-6/h2-4H,1H3
• InChIKey: OTCCOOYSTQRTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14584939
• PubChem SID: 162099239
• PubChem CID: 45505684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.692913
• LogD (pH = 7.4): 3.692913
• Log P: 3.692913
• Molar Refractivity: 68.9535 cm^3
• Polarizability: 22.293793 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+%