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

• ChemBase ID: 34478
• Molecular Formular: C14H9BrN2O2
• Molecular Mass: 317.13746
• Monoisotopic Mass: 315.98473954
• SMILES: n1c(oc(n1)c1ccc(cc1)Br)c1c(cccc1)O
• Canonical SMILES: Brc1ccc(cc1)c1nnc(o1)c1ccccc1O
• InChI: InChI=1S/C14H9BrN2O2/c15-10-7-5-9(6-8-10)13-16-17-14(19-13)11-3-1-2-4-12(11)18/h1-8,18H
• InChIKey: YQRNZLAWINEMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027084
• PubChem SID: 160997785
• PubChem CID: 13976892

CALCULATED PROPERTIES

• Acid pKa: 8.363453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4688234
• LogD (pH = 7.4): 3.4249237
• Log P: 3.4694133
• Molar Refractivity: 96.7905 cm^3
• Polarizability: 29.33432 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false