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

• ChemBase ID: 238455
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: n1nc(oc1CCl)Cc1c(C)cccc1
• Canonical SMILES: ClCc1nnc(o1)Cc1ccccc1C
• InChI: InChI=1S/C11H11ClN2O/c1-8-4-2-3-5-9(8)6-10-13-14-11(7-12)15-10/h2-5H,6-7H2,1H3
• InChIKey: NUMJJQQTTHFTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11213536
• PubChem SID: 164294365
• PubChem CID: 43164924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.08592
• LogD (pH = 7.4): 2.08592
• Log P: 2.08592
• Molar Refractivity: 60.3813 cm^3
• Polarizability: 22.239847 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%