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

• ChemBase ID: 237543
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: n1c(onc1CO)c1cc(Cl)ccc1
• Canonical SMILES: OCc1noc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C9H7ClN2O2/c10-7-3-1-2-6(4-7)9-11-8(5-13)12-14-9/h1-4,13H,5H2
• InChIKey: FTUJTACQXOHQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09027663
• PubChem SID: 164293453
• PubChem CID: 53420896

CALCULATED PROPERTIES

• Acid pKa: 13.217109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1187184
• LogD (pH = 7.4): 2.1187177
• Log P: 2.1187184
• Molar Refractivity: 62.9071 cm^3
• Polarizability: 20.094858 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.271

Product Information

• Purity: 95%