3-(2-chlorophenyl)-1,2,4-oxadiazol-5-ol

• ChemBase ID: 267996
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: n1c(noc1O)c1c(Cl)cccc1
• Canonical SMILES: Oc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C8H5ClN2O2/c9-6-4-2-1-3-5(6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12)
• InChIKey: KICRLMZFAZGWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1,2,4-oxadiazol-5-ol
• IUPAC Traditional name: 3-(2-chlorophenyl)-1,2,4-oxadiazol-5-ol
• Synonyms: 3-(2-chlorophenyl)-1,2,4-oxadiazol-5-ol

Database IDs

• MDL Number: MFCD12815790
• PubChem SID: 164323906
• PubChem CID: 23050024

CALCULATED PROPERTIES

• Acid pKa: 3.069158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8978765
• LogD (pH = 7.4): 1.8721783
• Log P: 3.1215317
• Molar Refractivity: 58.3442 cm^3
• Polarizability: 18.278744 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.67

Product Information

• Purity: 95%