5-nitro-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 803005
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: O1CC(=O)c2cc(ccc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)C(=O)CO2
• InChI: InChI=1S/C8H5NO4/c10-7-4-13-8-2-1-5(9(11)12)3-6(7)8/h1-3H,4H2
• InChIKey: ROBFLDVWFBLZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 5-nitro-2H-1-benzofuran-3-one
• Synonyms: 5-NITRO-3-BENZOFURANONE

Database IDs

• CAS Number: 25158-68-3

CALCULATED PROPERTIES

• Acid pKa: 7.600626
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0111089
• LogD (pH = 7.4): 0.80270827
• Log P: 1.0145353
• Molar Refractivity: 42.6854 cm^3
• Polarizability: 15.992465 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%