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

• ChemBase ID: 287019
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: O=C1COc2c([N+](=O)[O-])cccc12
• Canonical SMILES: O=C1COc2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO4/c10-7-4-13-8-5(7)2-1-3-6(8)9(11)12/h1-3H,4H2
• InChIKey: JXPZMKPGHINWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 7-nitro-2H-1-benzofuran-3-one
• Synonyms: 7-Nitrobenzofuran-3(2H)-one

Database IDs

• CAS Number: 164915-57-5
• MDL Number: MFCD09744089
• PubChem SID: 180672550
• PubChem CID: 22404759

CALCULATED PROPERTIES

• Acid pKa: 7.538194
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0105815
• LogD (pH = 7.4): 0.7775599
• Log P: 1.0145353
• Molar Refractivity: 42.6854 cm^3
• Polarizability: 15.995714 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%