3-(5-fluoro-2-nitrophenoxymethyl)-4-methoxybenzaldehyde

• ChemBase ID: 25871
• Molecular Formular: C15H12FNO5
• Molecular Mass: 305.2578832
• Monoisotopic Mass: 305.06995071
• SMILES: [N+](=O)(c1c(cc(cc1)F)OCc1c(ccc(c1)C=O)OC)[O-]
• Canonical SMILES: COc1ccc(cc1COc1cc(F)ccc1[N+](=O)[O-])C=O
• InChI: InChI=1S/C15H12FNO5/c1-21-14-5-2-10(8-18)6-11(14)9-22-15-7-12(16)3-4-13(15)17(19)20/h2-8H,9H2,1H3
• InChIKey: QTKHWQMVCWMOBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-2-nitrophenoxymethyl)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(5-fluoro-2-nitrophenoxymethyl)-4-methoxybenzaldehyde
• Synonyms: 3-[(5-Fluoro-2-nitrophenoxy)methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD02090904
• PubChem SID: 160989178
• PubChem CID: 843264

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1775649
• LogD (pH = 7.4): 3.1775649
• Log P: 3.1775649
• Molar Refractivity: 77.7221 cm^3
• Polarizability: 28.49226 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false