bis(4-nitrophenyl)-1,3,4-oxadiazole

• ChemBase ID: 295657
• Molecular Formular: C14H8N4O5
• Molecular Mass: 312.23712
• Monoisotopic Mass: 312.04946938
• SMILES: c1cc(ccc1c1nnc(o1)c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H8N4O5/c19-17(20)11-5-1-9(2-6-11)13-15-16-14(23-13)10-3-7-12(8-4-10)18(21)22/h1-8H
• InChIKey: NXVIYWNQRSLRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-nitrophenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: bis(4-nitrophenyl)-1,3,4-oxadiazole
• Synonyms: 2,5-Bis(4-nitrophenyl)-1,3,4-oxadiazole; 2,5-双(4-硝基苯基)-1,3,4-二唑

Database IDs

• CAS Number: 1044-49-1
• MDL Number: MFCD00173659
• PubChem SID: 180681188
• PubChem CID: 13971

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8841944
• LogD (pH = 7.4): 2.8841944
• Log P: 2.8841944
• Molar Refractivity: 99.8278 cm^3
• Polarizability: 29.795406 Å^3
• Polar Surface Area: 125.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310-312°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P280-P302+P352-P304+P340-P322-P501A

Product Information

• Purity: 97%