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

• ChemBase ID: 42798
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: n1c(noc1CCl)C(C)(C)C
• Canonical SMILES: ClCc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C7H11ClN2O/c1-7(2,3)6-9-5(4-8)11-10-6/h4H2,1-3H3
• InChIKey: FLQGSJGVOCVQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944901-64-8
• MDL Number: MFCD09738869
• PubChem SID: 162047561
• PubChem CID: 16792072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.866366
• LogD (pH = 7.4): 2.866366
• Log P: 2.866366
• Molar Refractivity: 44.1948 cm^3
• Polarizability: 16.46748 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 1.652

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%