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

• ChemBase ID: 54280
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: c1c(cc2c(c1)OC(=O)C2)[N+](=O)[O-]
• Canonical SMILES: O=C1Oc2c(C1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO4/c10-8-4-5-3-6(9(11)12)1-2-7(5)13-8/h1-3H,4H2
• InChIKey: OFONKIRKKMJQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21997-23-9
• MDL Number: MFCD18071597
• PubChem SID: 162059043
• PubChem CID: 601654

CALCULATED PROPERTIES

• Acid pKa: 9.484711
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3815401
• LogD (pH = 7.4): 1.3780286
• Log P: 1.381585
• Molar Refractivity: 43.179 cm^3
• Polarizability: 16.003279 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%