1-nitro-4-(4-nitrophenoxy)benzene

• ChemBase ID: 89379
• Molecular Formular: C12H8N2O5
• Molecular Mass: 260.20232
• Monoisotopic Mass: 260.04332137
• SMILES: O(c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
• InChIKey: MWAGUKZCDDRDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(4-nitrophenoxy)benzene
• IUPAC Traditional name: 1-nitro-4-(4-nitrophenoxy)benzene
• Synonyms: 4,4'-Dinitrodiphenyl ether; 4,4′-Dinitrodiphenyl ether; 4,4′-二硝基二苯醚

Database IDs

• CAS Number: 101-63-3
• EC Number: 202-961-3
• MDL Number: MFCD00059182
• PubChem SID: 24878159; 162076259
• PubChem CID: 7568

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3535013
• LogD (pH = 7.4): 3.3535013
• Log P: 3.3535013
• Molar Refractivity: 66.9482 cm^3
• Polarizability: 24.462145 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-145 °C(lit.); 140-145°C

Safety Information

• RTECS: KN3450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: (NO2C6H4)2O

DETAILS

Sigma Aldrich - 536393

Packaging
25 g in glass bottle