1,4-bis(4-nitrophenyl)benzene

• ChemBase ID: 295781
• Molecular Formular: C18H12N2O4
• Molecular Mass: 320.29888
• Monoisotopic Mass: 320.07970687
• SMILES: c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H12N2O4/c21-19(22)17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(12-8-16)20(23)24/h1-12H
• InChIKey: MHOAYDHUNGLDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(4-nitrophenyl)benzene
• IUPAC Traditional name: 1,4-bis(4-nitrophenyl)benzene
• Synonyms: 4,4''-Dinitro-p-terphenyl; 4,4''二硝基-对三联苯

Database IDs

• CAS Number: 3282-11-9
• MDL Number: MFCD00051743
• Beilstein Number: 2160043
• PubChem SID: 180681312
• PubChem CID: 101423

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.147665
• LogD (pH = 7.4): 5.147665
• Log P: 5.147665
• Molar Refractivity: 88.9714 cm^3
• Polarizability: 35.943985 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 276-280°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%