2,4-dinitro-1-phenoxybenzene

• ChemBase ID: 148607
• Molecular Formular: C12H8N2O5
• Molecular Mass: 260.20232
• Monoisotopic Mass: 260.04332137
• SMILES: c1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Oc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O5/c15-13(16)9-6-7-12(11(8-9)14(17)18)19-10-4-2-1-3-5-10/h1-8H
• InChIKey: HQFCELSVOFCACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitro-1-phenoxybenzene
• IUPAC Traditional name: 2,4-dinitrophenyl phenyl ether
• Synonyms: 2,4-Dinitrophenyl phenyl ether; 2,4-二硝基苯基苯基醚

Database IDs

• CAS Number: 2486-07-9
• EC Number: 219-627-8
• MDL Number: MFCD00075231
• PubChem SID: 162242782
• PubChem CID: 75597

CALCULATED PROPERTIES

• Acid pKa: 19.667492
• 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: 24.466389 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CZ7847500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H8N2O5