1-nitro-2-[2-(2-nitrophenoxy)ethoxy]benzene

• ChemBase ID: 162373
• Molecular Formular: C14H12N2O6
• Molecular Mass: 304.25488
• Monoisotopic Mass: 304.06953611
• SMILES: c1cccc(c1[N+](=O)[O-])OCCOc1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1OCCOc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O6/c17-15(18)11-5-1-3-7-13(11)21-9-10-22-14-8-4-2-6-12(14)16(19)20/h1-8H,9-10H2
• InChIKey: DEHTVRKGDUCXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-[2-(2-nitrophenoxy)ethoxy]benzene
• IUPAC Traditional name: 1-nitro-2-[2-(2-nitrophenoxy)ethoxy]benzene
• Synonyms: 1,1'-[1,2-Ethanediylbis(oxy)]bis[2-nitrobenzene; 1,2-Bis(o-nitrophenoxy)ethane; Ethylene Glycol Bis(2-nitrophenyl) Ether; 1,2-Bis(2-nitrophenoxy)ethane; 1,2-Bis(o-nitrophenoxy)ethane; 1,2-Bis(2-nitrophenoxy)ethane; 1,2-二(2-硝基苯氧基)乙烷

Database IDs

• CAS Number: 51661-19-9
• MDL Number: MFCD00024226
• PubChem SID: 162256508
• PubChem CID: 394580

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3395925
• LogD (pH = 7.4): 3.3395925
• Log P: 3.3395925
• Molar Refractivity: 75.7144 cm^3
• Polarizability: 28.794453 Å^3
• Polar Surface Area: 104.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Tetrahydrofuran
• Apperance: Yellow Crystalline Solid
• Melting Point: 167-170°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: 97%; 98%