5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde

• ChemBase ID: 122595
• Molecular Formular: C12H9NO5
• Molecular Mass: 247.20356
• Monoisotopic Mass: 247.04807239
• SMILES: [N+](=O)(c1c(c2oc(cc2)C=O)ccc(c1)OC)[O-]
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])c1ccc(o1)C=O
• InChI: InChI=1S/C12H9NO5/c1-17-8-2-4-10(11(6-8)13(15)16)12-5-3-9(7-14)18-12/h2-7H,1H3
• InChIKey: KJPUSAJELIKPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde
• Synonyms: 5-(4-methoxy-2-nitrophenyl)furan-2-carbaldehyde; 5-(4-Methoxy-2-nitro-phenyl)-furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD00606249
• PubChem SID: 162216948
• PubChem CID: 781638

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0955343
• LogD (pH = 7.4): 2.0955343
• Log P: 2.0955343
• Molar Refractivity: 63.8345 cm^3
• Polarizability: 24.46517 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%