4-(5-methyl-1,3,4-oxadiazol-2-yl)phenol

• ChemBase ID: 308633
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1c(oc(n1)C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C9H8N2O2/c1-6-10-11-9(13-6)7-2-4-8(12)5-3-7/h2-5,12H,1H3
• InChIKey: ZGERZQXLBGWDCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25877-46-7
• MDL Number: MFCD04126174

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79880166
• LogD (pH = 7.4): 0.78694266
• Log P: 0.7989552
• Molar Refractivity: 58.5068 cm^3
• Polarizability: 18.08852 Å^3
• Polar Surface Area: 59.15 Å^2