bis(naphthalen-1-yl)-1,3,4-oxadiazole

• ChemBase ID: 142876
• Molecular Formular: C22H14N2O
• Molecular Mass: 322.35936
• Monoisotopic Mass: 322.11061308
• SMILES: c1ccc2c(c1)cccc2c1nnc(o1)c1cccc2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c(ccc2)c1nnc(o1)c1cccc2c1cccc2
• InChI: InChI=1S/C22H14N2O/c1-3-11-17-15(7-1)9-5-13-19(17)21-23-24-22(25-21)20-14-6-10-16-8-2-4-12-18(16)20/h1-14H
• InChIKey: MUNFOTHAFHGRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(naphthalen-1-yl)-1,3,4-oxadiazole
• IUPAC Traditional name: bis(naphthalen-1-yl)-1,3,4-oxadiazole
• Synonyms: BND; 2,5-Di(naphthalen-1-yl)-1,3,4-oxadiazole; 2,5-Bis(1-naphthyl)-1,3,4-oxadiazole; 2,5-Di(1-naphthyl)-1,3,4-oxadiazole; 2,5-二萘基-1,3,4-噁二唑; 2,5-双(1-萘基)-1,3,4-噁二唑; 2,5-双(1-萘基)-1,3,4-恶二唑

Database IDs

• CAS Number: 905-62-4
• EC Number: 212-995-0
• MDL Number: MFCD00045582
• Beilstein Number: 285250
• PubChem SID: 162237102
• PubChem CID: 70182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9831796
• LogD (pH = 7.4): 4.9831796
• Log P: 4.9831796
• Molar Refractivity: 120.0872 cm^3
• Polarizability: 41.289196 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-178 °C; 175-178°C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C22H14N2O

DETAILS

Sigma Aldrich - 698202

Application
Organic electronic material useful as an electron transporter1 in organic light emitting diodes (OLEDs)2.
Packaging
5 g in glass bottle

REFERENCES

• For scintillation work.