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

• ChemBase ID: 250410
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1c(oc(n1)CCl)c1cc(ccc1)C
• Canonical SMILES: ClCc1nnc(o1)c1cccc(c1)C
• InChI: InChI=1S/C10H9ClN2O/c1-7-3-2-4-8(5-7)10-13-12-9(6-11)14-10/h2-5H,6H2,1H3
• InChIKey: IBMPKWVAMRQBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24023-73-2
• MDL Number: MFCD05855460
• PubChem SID: 164306320
• PubChem CID: 1506719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1532857
• LogD (pH = 7.4): 2.1532857
• Log P: 2.1532857
• Molar Refractivity: 66.3203 cm^3
• Polarizability: 21.150114 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.603

Product Information

• Purity: 95%; 98%