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

• ChemBase ID: 101980
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: n1c(noc1CCl)COc1ccc(cc1)C
• Canonical SMILES: ClCc1onc(n1)COc1ccc(cc1)C
• InChI: InChI=1S/C11H11ClN2O2/c1-8-2-4-9(5-3-8)15-7-10-13-11(6-12)16-14-10/h2-5H,6-7H2,1H3
• InChIKey: JMIICLSRTGZOQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 850375-37-0
• MDL Number: MFCD04974057
• PubChem SID: 162089205
• PubChem CID: 2799483

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0787666
• LogD (pH = 7.4): 3.0787666
• Log P: 3.0787666
• Molar Refractivity: 61.4957 cm^3
• Polarizability: 23.033323 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH