diphenyl-1,3,4-oxadiazole

• ChemBase ID: 103222
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: o1c(nnc1c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C14H10N2O/c1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12/h1-10H
• InChIKey: DCJKUXYSYJBBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-1,3,4-oxadiazole
• IUPAC Traditional name: diphenyl-1,3,4-oxadiazole
• Synonyms: PPD; 2,5-DIPHENYL-1,3,4-OXADIAZOLE; 2,5-Diphenyl-1,3,4-oxadiazole; 2,5-二苯基-1,3,4-二唑; 2,5-二苯基-1,3,4-噁二唑

Database IDs

• CAS Number: 725-12-2
• EC Number: 211-968-0
• MDL Number: MFCD00003102
• Beilstein Number: 170385
• PubChem SID: 24867006; 24893625; 162090331
• PubChem CID: 12888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.004226
• LogD (pH = 7.4): 3.004226
• Log P: 3.004226
• Molar Refractivity: 87.1868 cm^3
• Polarizability: 26.03306 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: chloroform: soluble0.1 g/mL, clear
• Melting Point: 138-140 °C(lit.); 138-141°C; 139-140 °C; 139-140°C
• Boiling Point: 231 °C/13 mmHg(lit.); 231°C; 231°C/13mm
• Absorption Wavelength: λmax 282 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RO0802500
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25; 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: >99%; ≥99.0% (UV); 97%
• Grade: puriss.
• Suitability: suitable for scintillation
• Empirical Formula (Hill Notation): C14H10N2O

DETAILS

MP Biomedicals - 05202664

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150977

Scintillation grade.
Crystalline
Purity: >99%

Sigma Aldrich - D210218

Application
Suitable as a laser dye

REFERENCES

• For scintillation work.