5-(4-nitrophenoxymethyl)furan-2-carbaldehyde

• ChemBase ID: 25859
• Molecular Formular: C12H9NO5
• Molecular Mass: 247.20356
• Monoisotopic Mass: 247.04807239
• SMILES: [N+](=O)(c1ccc(OCc2oc(cc2)C=O)cc1)[O-]
• Canonical SMILES: O=Cc1ccc(o1)COc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9NO5/c14-7-11-5-6-12(18-11)8-17-10-3-1-9(2-4-10)13(15)16/h1-7H,8H2
• InChIKey: MFAGBUACEBDADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenoxymethyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-nitrophenoxymethyl)furan-2-carbaldehyde
• Synonyms: 5-(4-nitrophenoxymethyl)furan-2-carbaldehyde; 5-[(4-Nitrophenoxy)methyl]-2-furaldehyde

Database IDs

• MDL Number: MFCD02090891
• PubChem SID: 160989166
• PubChem CID: 572922

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.172782
• LogD (pH = 7.4): 2.172782
• Log P: 2.172782
• Molar Refractivity: 63.3109 cm^3
• Polarizability: 23.162775 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.401

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%