5,7-dinitro-2,3-dihydro-1-benzofuran

• ChemBase ID: 87777
• Molecular Formular: C8H6N2O5
• Molecular Mass: 210.14364
• Monoisotopic Mass: 210.0276713
• SMILES: O1c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])CC1
• Canonical SMILES: [O-][N+](=O)c1cc2CCOc2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O5/c11-9(12)6-3-5-1-2-15-8(5)7(4-6)10(13)14/h3-4H,1-2H2
• InChIKey: NDLMVUTUPSDFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dinitro-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 5,7-dinitro-2,3-dihydro-1-benzofuran
• Synonyms: 2,3-Dihydro-5,7-dinitrobenzofuran 97%

Database IDs

• CAS Number: 84944-77-4
• MDL Number: MFCD09258661
• PubChem SID: 162074817
• PubChem CID: 19836322

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7354314
• LogD (pH = 7.4): 1.7354314
• Log P: 1.7354314
• Molar Refractivity: 50.4802 cm^3
• Polarizability: 17.841919 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant