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

• ChemBase ID: 311764
• Molecular Formular: C14H9BrN2O2
• Molecular Mass: 317.13746
• Monoisotopic Mass: 315.98473954
• SMILES: n1c(noc1c1ccc(cc1)O)c1ccc(cc1)Br
• Canonical SMILES: Oc1ccc(cc1)c1onc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C14H9BrN2O2/c15-11-5-1-9(2-6-11)13-16-14(19-17-13)10-3-7-12(18)8-4-10/h1-8,18H
• InChIKey: GCPKIGQJCIJKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 422536-00-3
• MDL Number: MFCD03705955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.692419
• LogD (pH = 7.4): 4.6774173
• Log P: 4.692614
• Molar Refractivity: 96.7905 cm^3
• Polarizability: 29.327219 Å^3
• Polar Surface Area: 59.15 Å^2