2-(1-chloroethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole

• ChemBase ID: 249959
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: c1(oc(nn1)c1ccc(cc1)OC)C(Cl)C
• Canonical SMILES: COc1ccc(cc1)c1nnc(o1)C(Cl)C
• InChI: InChI=1S/C11H11ClN2O2/c1-7(12)10-13-14-11(16-10)8-3-5-9(15-2)6-4-8/h3-7H,1-2H3
• InChIKey: ALEAVLSVDWVJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07330003
• PubChem SID: 164305869
• PubChem CID: 4962817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0509572
• LogD (pH = 7.4): 2.0509572
• Log P: 2.0509572
• Molar Refractivity: 72.2362 cm^3
• Polarizability: 23.763412 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 213°C
• Hydrophobicity(logP): 1.705

Product Information

• Purity: 95%