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

• ChemBase ID: 40159
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: n1c(noc1CO)c1ccc(cc1)Cl
• Canonical SMILES: OCc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H7ClN2O2/c10-7-3-1-6(2-4-7)9-11-8(5-13)14-12-9/h1-4,13H,5H2
• InChIKey: SNHGRCYDLKXNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5372-40-7
• MDL Number: MFCD06200919
• PubChem SID: 162044922
• PubChem CID: 2763407

CALCULATED PROPERTIES

• Acid pKa: 12.836085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1187184
• LogD (pH = 7.4): 2.1187167
• Log P: 2.1187184
• Molar Refractivity: 63.0329 cm^3
• Polarizability: 20.095264 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 99 °C; 96-99°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%