3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde

• ChemBase ID: 44235
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: c1c(ccc(c1)COc1ccc(cc1OC)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H13NO5/c1-20-15-8-12(9-17)4-7-14(15)21-10-11-2-5-13(6-3-11)16(18)19/h2-9H,10H2,1H3
• InChIKey: LBZHTZHIZXKRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
• Synonyms: 3-Methoxy-4-[(4-nitrobenzyl)oxy]-benzenecarbaldehyde; 3-Methoxy-4-(4-nitrobenzyloxy)benzaldehyde; 3-methoxy-4-[(4-nitrobenzyl)oxy]benzenecarbaldehyde; 3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde

Database IDs

• CAS Number: 81307-09-7
• MDL Number: MFCD00016711
• PubChem SID: 162048998
• PubChem CID: 2063446

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.034863
• LogD (pH = 7.4): 3.034863
• Log P: 3.034863
• Molar Refractivity: 77.5057 cm^3
• Polarizability: 28.742868 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.961

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; null%