5-(4-nitrophenyl)-1,3,4-oxadiazol-2-ol

• ChemBase ID: 43967
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: o1c(nnc1O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Oc1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H5N3O4/c12-8-10-9-7(15-8)5-1-3-6(4-2-5)11(13)14/h1-4H,(H,10,12)
• InChIKey: ADUFTMJBLYUADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)-1,3,4-oxadiazol-2-ol
• IUPAC Traditional name: 5-(4-nitrophenyl)-1,3,4-oxadiazol-2-ol
• Synonyms: 5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-ol

Database IDs

• CAS Number: 41125-77-3
• MDL Number: MFCD11100224; MFCD00477935
• PubChem SID: 162048730
• PubChem CID: 12777258

CALCULATED PROPERTIES

• Acid pKa: 3.8878572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19475126
• LogD (pH = 7.4): 0.0500992
• Log P: 1.3001246
• Molar Refractivity: 60.8641 cm^3
• Polarizability: 18.342188 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.084

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%