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

• ChemBase ID: 268349
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1c(oc(n1)CO)c1ccccc1
• Canonical SMILES: OCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C9H8N2O2/c12-6-8-10-11-9(13-8)7-4-2-1-3-5-7/h1-5,12H,6H2
• InChIKey: PZJYBNBHJONRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54014-02-7
• MDL Number: MFCD01755392
• PubChem SID: 164324259
• PubChem CID: 3041361

CALCULATED PROPERTIES

• Acid pKa: 12.955508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28527245
• LogD (pH = 7.4): 0.28527126
• Log P: 0.28527248
• Molar Refractivity: 58.2281 cm^3
• Polarizability: 18.18089 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.346

Product Information

• Purity: 95%