2-(4-tert-butylphenyl)-5-(chloromethyl)-1,3,4-oxadiazole

• ChemBase ID: 40185
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: n1c(oc(n1)CCl)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: ClCc1nnc(o1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H15ClN2O/c1-13(2,3)10-6-4-9(5-7-10)12-16-15-11(8-14)17-12/h4-7H,8H2,1-3H3
• InChIKey: LKDRJSXAQNUYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
• Synonyms: 2-[4-(tert-Butyl)phenyl]-5-(chloromethyl)-1,3,4-oxadiazole; 5-Chloromethyl-2-[4-(tert-butyl)phenyl]-1,3,4-oxadiazole; 2-(4-tert-butylphenyl)-5-(chloromethyl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD06797381
• PubChem SID: 162044948
• PubChem CID: 2763415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1849205
• LogD (pH = 7.4): 3.1849205
• Log P: 3.1849205
• Molar Refractivity: 79.945 cm^3
• Polarizability: 26.65989 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C; 69 - 70 °C; 69-70°C
• Hydrophobicity(logP): 2.93

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%