2-nitro-1-benzofuran

• ChemBase ID: 287983
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: O=[N+](c1cc2ccccc2o1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C8H5NO3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H
• InChIKey: RSZMTXPFGDUHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-1-benzofuran
• IUPAC Traditional name: 2-nitro-1-benzofuran
• Synonyms: 2-Nitrobenzofuran

Database IDs

• CAS Number: 33094-66-5
• PubChem SID: 180673514
• PubChem CID: 36328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1616445
• LogD (pH = 7.4): 2.1616445
• Log P: 2.1616445
• Molar Refractivity: 40.4729 cm^3
• Polarizability: 16.585825 Å^3
• Polar Surface Area: 56.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%