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

• ChemBase ID: 33499
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1c(onc1CCl)c1ccc(cc1)C
• Canonical SMILES: ClCc1noc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C10H9ClN2O/c1-7-2-4-8(5-3-7)10-12-9(6-11)13-14-10/h2-5H,6H2,1H3
• InChIKey: XYVIJHIIGWPJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73217-33-1
• MDL Number: MFCD08444979
• PubChem SID: 160996806
• PubChem CID: 12569954

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: 21.148811 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%