(3-phenyl-1,2,4-oxadiazol-5-yl)methanol

• ChemBase ID: 34106
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: o1nc(nc1CO)c1ccccc1
• Canonical SMILES: OCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C9H8N2O2/c12-6-8-10-9(11-13-8)7-4-2-1-3-5-7/h1-5,12H,6H2
• InChIKey: NOIRXFZFSPXHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyl-1,2,4-oxadiazol-5-yl)methanol
• IUPAC Traditional name: (3-phenyl-1,2,4-oxadiazol-5-yl)methanol
• Synonyms: (3-Phenyl-1,2,4-oxadiazol-5-yl)methanol

Database IDs

• CAS Number: 5543-33-9
• MDL Number: MFCD00512789
• PubChem SID: 160997413
• PubChem CID: 12569958

CALCULATED PROPERTIES

• Acid pKa: 12.836078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5545303
• LogD (pH = 7.4): 1.5545287
• Log P: 1.5545303
• Molar Refractivity: 58.2281 cm^3
• Polarizability: 18.179213 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.554

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%