2-(chloromethyl)-5-(4-ethoxyphenyl)-1,3,4-oxadiazole

• ChemBase ID: 251336
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: n1c(oc(n1)CCl)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1nnc(o1)CCl
• InChI: InChI=1S/C11H11ClN2O2/c1-2-15-9-5-3-8(4-6-9)11-14-13-10(7-12)16-11/h3-6H,2,7H2,1H3
• InChIKey: JOLLRICCFLRLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
• Synonyms: 2-(chloromethyl)-5-(4-ethoxyphenyl)-1,3,4-oxadiazole

Database IDs

• CAS Number: 36770-19-1
• MDL Number: MFCD07687262
• PubChem SID: 164307246
• PubChem CID: 7131695

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.839001
• LogD (pH = 7.4): 1.839001
• Log P: 1.839001
• Molar Refractivity: 72.4909 cm^3
• Polarizability: 23.762512 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.705

Product Information

• Purity: 95%