2,4-dinitro-1-propoxybenzene

• ChemBase ID: 112589
• Molecular Formular: C9H10N2O5
• Molecular Mass: 226.1861
• Monoisotopic Mass: 226.05897143
• SMILES: CCCOc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCCOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O5/c1-2-5-16-9-4-3-7(10(12)13)6-8(9)11(14)15/h3-4,6H,2,5H2,1H3
• InChIKey: IKIPEUVCMKGZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitro-1-propoxybenzene
• IUPAC Traditional name: 2,4-dinitro-1-propoxybenzene
• Synonyms: 2,4-DINITROPHENYL PROPYL ETHER

Database IDs

• PubChem SID: 162106801
• PubChem CID: 540226

CALCULATED PROPERTIES

• Acid pKa: 19.953964
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5748732
• LogD (pH = 7.4): 2.5748732
• Log P: 2.5748732
• Molar Refractivity: 56.4432 cm^3
• Polarizability: 20.416157 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224763

MP Biomedicals Rare Chemical collection