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

• ChemBase ID: 255760
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: n1c(oc(n1)CCl)C(C)(C)C
• Canonical SMILES: ClCc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C7H11ClN2O/c1-7(2,3)6-10-9-5(4-8)11-6/h4H2,1-3H3
• InChIKey: QIITUCORMJJTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09051252
• PubChem SID: 164311670
• PubChem CID: 16778762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5376952
• LogD (pH = 7.4): 1.5376953
• Log P: 1.5376953
• Molar Refractivity: 44.3206 cm^3
• Polarizability: 16.467548 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%; 98%