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

• ChemBase ID: 53645
• Molecular Formular: C8H4Cl2N2O2
• Molecular Mass: 231.03556
• Monoisotopic Mass: 229.96498274
• SMILES: c1(oc(nn1)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(o1)O
• InChI: InChI=1S/C8H4Cl2N2O2/c9-4-1-2-5(6(10)3-4)7-11-12-8(13)14-7/h1-3H,(H,12,13)
• InChIKey: YXTDMWXZZFKFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23767-45-5
• MDL Number: MFCD17392926
• PubChem SID: 162058408
• PubChem CID: 14897567

CALCULATED PROPERTIES

• Acid pKa: 3.8061938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4455975
• LogD (pH = 7.4): 1.3235103
• Log P: 2.56823
• Molar Refractivity: 63.149 cm^3
• Polarizability: 20.238731 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C; 187-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%