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

• ChemBase ID: 90098
• Molecular Formular: C12H13BrN2O
• Molecular Mass: 281.14842
• Monoisotopic Mass: 280.02112505
• SMILES: o1c(nnc1C(C)(C)C)c1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C12H13BrN2O/c1-12(2,3)11-15-14-10(16-11)8-5-4-6-9(13)7-8/h4-7H,1-3H3
• InChIKey: PJHHEWRHJXZUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 957065-96-2
• MDL Number: MFCD09878391
• PubChem SID: 162076953
• PubChem CID: 26966993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6708095
• LogD (pH = 7.4): 3.6708095
• Log P: 3.6708095
• Molar Refractivity: 77.8511 cm^3
• Polarizability: 25.762478 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%