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

• ChemBase ID: 282717
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: c1(nnc(o1)CCl)c1c(C)cccc1
• Canonical SMILES: ClCc1nnc(o1)c1ccccc1C
• InChI: InChI=1S/C10H9ClN2O/c1-7-4-2-3-5-8(7)10-13-12-9(6-11)14-10/h2-5H,6H2,1H3
• InChIKey: WYBTUWWHFTYKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08753713
• PubChem SID: 180668248
• PubChem CID: 16767795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1532857
• LogD (pH = 7.4): 2.1532857
• Log P: 2.1532857
• Molar Refractivity: 66.3203 cm^3
• Polarizability: 21.150251 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.453

Product Information

• Purity: 95%