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

• ChemBase ID: 237749
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: c1(oc(nn1)c1cc(c(cc1)C)C)C(Cl)C
• Canonical SMILES: CC(c1nnc(o1)c1ccc(c(c1)C)C)Cl
• InChI: InChI=1S/C12H13ClN2O/c1-7-4-5-10(6-8(7)2)12-15-14-11(16-12)9(3)13/h4-6,9H,1-3H3
• InChIKey: RMAPOTKJMHDVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12188313
• PubChem SID: 164293659
• PubChem CID: 43513093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2354712
• LogD (pH = 7.4): 3.2354712
• Log P: 3.2354712
• Molar Refractivity: 75.8554 cm^3
• Polarizability: 24.74765 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.731

Product Information

• Purity: 95%