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

• ChemBase ID: 33491
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1c(noc1CCl)c1ccc(cc1)C
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C10H9ClN2O/c1-7-2-4-8(5-3-7)10-12-9(6-11)14-13-10/h2-5H,6H2,1H3
• InChIKey: DMBGFZDUDJUQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50737-29-6
• MDL Number: MFCD06093407
• PubChem SID: 160996798
• PubChem CID: 3739037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4339666
• LogD (pH = 7.4): 3.4339666
• Log P: 3.4339666
• Molar Refractivity: 66.3203 cm^3
• Polarizability: 21.147411 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.653

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%