2-(4-bromophenyl)-5-(naphthalen-1-yl)-1,3,4-oxadiazole

• ChemBase ID: 302097
• Molecular Formular: C18H11BrN2O
• Molecular Mass: 351.19674
• Monoisotopic Mass: 350.00547498
• SMILES: c1ccc2c(c1)cccc2c1nnc(o1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nnc(o1)c1cccc2c1cccc2
• InChI: InChI=1S/C18H11BrN2O/c19-14-10-8-13(9-11-14)17-20-21-18(22-17)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H
• InChIKey: VZEIYIPOCFGTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-5-(naphthalen-1-yl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(4-bromophenyl)-5-(naphthalen-1-yl)-1,3,4-oxadiazole
• Synonyms: 2-(4-Bromophenyl)-5-(1-naphthyl)-1,3,4-oxadiazole; 2-(4-溴苯基)-5-(1-萘基)-1,3,4-噁二唑

Database IDs

• CAS Number: 68047-37-0
• EC Number: 268-288-2
• MDL Number: MFCD00050980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7624555
• LogD (pH = 7.4): 4.7624555
• Log P: 4.7624555
• Molar Refractivity: 111.2598 cm^3
• Polarizability: 36.143517 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%

REFERENCES

• For scintillation work.