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

• ChemBase ID: 88989
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1c(c2cc(ccc2)CO)nc(o1)C
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C10H10N2O2/c1-7-11-10(12-14-7)9-4-2-3-8(5-9)6-13/h2-5,13H,6H2,1H3
• InChIKey: KCLCEECIUZDIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 852180-70-2
• MDL Number: MFCD07368548
• PubChem SID: 162075875
• PubChem CID: 7060550

CALCULATED PROPERTIES

• Acid pKa: 14.815419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5961475
• LogD (pH = 7.4): 1.5961477
• Log P: 1.5961477
• Molar Refractivity: 63.3418 cm^3
• Polarizability: 19.934738 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%