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

• ChemBase ID: 256662
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1c(onc1CCl)c1cc(ccc1)C
• Canonical SMILES: ClCc1noc(n1)c1cccc(c1)C
• InChI: InChI=1S/C10H9ClN2O/c1-7-3-2-4-8(5-7)10-12-9(6-11)13-14-10/h2-5H,6H2,1H3
• InChIKey: PHKTWKSTBQFLSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445082
• PubChem SID: 164312572
• PubChem CID: 10465670

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: 66.1945 cm^3
• Polarizability: 21.149809 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.653

Product Information

• Purity: 95%