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

• ChemBase ID: 268673
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: n1c(oc(n1)CO)c1ccc(cc1)Cl
• Canonical SMILES: OCc1nnc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H7ClN2O2/c10-7-3-1-6(2-4-7)9-12-11-8(5-13)14-9/h1-4,13H,5H2
• InChIKey: MJZPGYRFLJFAKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01755369
• PubChem SID: 164324583
• PubChem CID: 3041366

CALCULATED PROPERTIES

• Acid pKa: 12.955386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88931715
• LogD (pH = 7.4): 0.88931596
• Log P: 0.88931715
• Molar Refractivity: 63.0329 cm^3
• Polarizability: 20.097393 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.247

Product Information

• Purity: 95%