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

• ChemBase ID: 270458
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c1(nnc(o1)CO)c1c(Cl)cccc1
• Canonical SMILES: OCc1nnc(o1)c1ccccc1Cl
• InChI: InChI=1S/C9H7ClN2O2/c10-7-4-2-1-3-6(7)9-12-11-8(5-13)14-9/h1-4,13H,5H2
• InChIKey: KVNIWYBESKWXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443044
• PubChem SID: 164326368
• PubChem CID: 16769814

CALCULATED PROPERTIES

• Acid pKa: 12.939298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88931715
• LogD (pH = 7.4): 0.8893159
• Log P: 0.88931715
• Molar Refractivity: 63.0329 cm^3
• Polarizability: 20.112772 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 0.147

Product Information

• Purity: 95%