2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole

• ChemBase ID: 130982
• Molecular Formular: C20H14N2O
• Molecular Mass: 298.33796
• Monoisotopic Mass: 298.11061308
• SMILES: c1ccc(cc1)c1ccc(cc1)c1nnc(o1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H14N2O/c1-3-7-15(8-4-1)16-11-13-18(14-12-16)20-22-21-19(23-20)17-9-5-2-6-10-17/h1-14H
• InChIKey: WMAXWOOEPJQXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole
• Synonyms: 2-Phenyl-5-(4-biphenylyl)-1,3,4-oxadiazole; PBD; 2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole; 2-苯基-5-(4-联苯基)-1,3,4-噁二唑; 2-(4-联苯基)-5-苯基-1,3,4-噁二唑

Database IDs

• CAS Number: 852-38-0
• EC Number: 212-712-0
• MDL Number: MFCD00003100
• Beilstein Number: 252554
• PubChem SID: 24855611; 162225260
• PubChem CID: 70065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6514516
• LogD (pH = 7.4): 4.6514516
• Log P: 4.6514516
• Molar Refractivity: 112.323 cm^3
• Polarizability: 37.104946 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-169 °C(lit.)
• Orbital energy: HOMO 6.2 eV; LUMO 2.4 eV

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Suitability: suitable for liquid scintillation spectrometry
• Empirical Formula (Hill Notation): C20H14N2O

DETAILS

Sigma Aldrich - 257850

Application
Suitable as laser dye
Packaging
5 g in glass bottle