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

• ChemBase ID: 231176
• Molecular Formular: C11H6BrNO4
• Molecular Mass: 296.07364
• Monoisotopic Mass: 294.94801968
• SMILES: [N+](=O)(c1cc(c(c2oc(cc2)C=O)cc1)Br)[O-]
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C11H6BrNO4/c12-10-5-7(13(15)16)1-3-9(10)11-4-2-8(6-14)17-11/h1-6H
• InChIKey: LUGZASQDCAESCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromo-4-nitrophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2-bromo-4-nitrophenyl)furan-2-carbaldehyde
• Synonyms: 5-(2-Bromo-4-nitro-phenyl)-furan-2-carbaldehyde

Database IDs

• CAS Number: 327049-95-6
• MDL Number: MFCD00297692
• PubChem SID: 164287086
• PubChem CID: 773456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.021958
• LogD (pH = 7.4): 3.021958
• Log P: 3.021958
• Molar Refractivity: 64.9941 cm^3
• Polarizability: 24.814667 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.136

Product Information

• Purity: 95%