5-nitro-1-benzofuran

• ChemBase ID: 816103
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: o1ccc2cc(ccc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C8H5NO3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H
• InChIKey: LPMMCJSIUVQZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1-benzofuran
• IUPAC Traditional name: 5-nitro-1-benzofuran
• Synonyms: 5-NITROBENZOFURAN

Database IDs

• CAS Number: 18761-31-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0723534
• LogD (pH = 7.4): 2.0723534
• Log P: 2.0723534
• Molar Refractivity: 41.2196 cm^3
• Polarizability: 16.570057 Å^3
• Polar Surface Area: 56.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%