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

• ChemBase ID: 76051
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: OCc1cc(ccc1)c1nc(no1)C
• Canonical SMILES: OCc1cccc(c1)c1onc(n1)C
• InChI: InChI=1S/C10H10N2O2/c1-7-11-10(14-12-7)9-4-2-3-8(5-9)6-13/h2-5,13H,6H2,1H3
• InChIKey: ZBIYTANHMLGZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanol
• IUPAC Traditional name: [3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanol
• Synonyms: [3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanol; [3-(3-Methyl-1,2,4-oxadiazol-5-yl)phenyl]methanol; 3-(3-Methyl-1,2,4-oxadiazol-5-yl)benzyl alcohol 97%

Database IDs

• CAS Number: 916766-84-2
• MDL Number: MFCD09817471
• PubChem SID: 162040969
• PubChem CID: 24229498

CALCULATED PROPERTIES

• Acid pKa: 14.794178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5961472
• LogD (pH = 7.4): 1.5961477
• Log P: 1.5961477
• Molar Refractivity: 63.216 cm^3
• Polarizability: 19.93607 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85.5-88.5°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%