3-(4-bromophenyl)-5-(chloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 44524
• Molecular Formular: C9H6BrClN2O
• Molecular Mass: 273.51374
• Monoisotopic Mass: 271.9352025
• SMILES: n1c(noc1CCl)c1ccc(cc1)Br
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C9H6BrClN2O/c10-7-3-1-6(2-4-7)9-12-8(5-11)14-13-9/h1-4H,5H2
• InChIKey: QBGZOSPLOUPRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-5-(chloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-bromophenyl)-5-(chloromethyl)-1,2,4-oxadiazole
• Synonyms: 3-(4-Bromophenyl)-5-(chloromethyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 110704-42-2
• MDL Number: MFCD08445385
• PubChem SID: 162049287
• PubChem CID: 13805069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7059054
• LogD (pH = 7.4): 3.7059054
• Log P: 3.7059054
• Molar Refractivity: 68.9019 cm^3
• Polarizability: 22.305134 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C; 63-65°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%