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

• ChemBase ID: 249670
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: c1(oc(nn1)c1ccc(cc1)C)C(Cl)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(o1)C(Cl)C
• InChI: InChI=1S/C11H11ClN2O/c1-7-3-5-9(6-4-7)11-14-13-10(15-11)8(2)12/h3-6,8H,1-2H3
• InChIKey: LRGUTMKVLNDWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07313934
• PubChem SID: 164305580
• PubChem CID: 4962579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.72205
• LogD (pH = 7.4): 2.72205
• Log P: 2.72205
• Molar Refractivity: 70.8142 cm^3
• Polarizability: 22.986275 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.132

Product Information

• Purity: 95%