4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenol

• ChemBase ID: 239292
• Molecular Formular: C14H9BrN2O2
• Molecular Mass: 317.13746
• Monoisotopic Mass: 315.98473954
• SMILES: n1c(noc1c1cc(Br)ccc1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1noc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C14H9BrN2O2/c15-11-3-1-2-10(8-11)14-16-13(17-19-14)9-4-6-12(18)7-5-9/h1-8,18H
• InChIKey: YHLOLPKOYIXRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenol
• IUPAC Traditional name: 4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenol
• Synonyms: 4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenol

Database IDs

• MDL Number: MFCD12739573
• PubChem SID: 164295202
• PubChem CID: 28941996

CALCULATED PROPERTIES

• Acid pKa: 8.983592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.692472
• LogD (pH = 7.4): 4.6814795
• Log P: 4.692614
• Molar Refractivity: 96.7905 cm^3
• Polarizability: 29.32808 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 4.146

Product Information

• Purity: 95%