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

• ChemBase ID: 33490
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1c(noc1CCl)c1c(C)cccc1
• Canonical SMILES: ClCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C10H9ClN2O/c1-7-4-2-3-5-8(7)10-12-9(6-11)14-13-10/h2-5H,6H2,1H3
• InChIKey: DNKNARHPWPLDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60580-24-7
• MDL Number: MFCD06358646
• PubChem SID: 160996797
• PubChem CID: 2517655

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: 21.14849 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.353

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%