2-[(3-fluorophenyl)methoxy]-5-nitrobenzaldehyde

• ChemBase ID: 95317
• Molecular Formular: C14H10FNO4
• Molecular Mass: 275.2319032
• Monoisotopic Mass: 275.05938603
• SMILES: [N+](=O)(c1ccc(c(c1)C=O)OCc1cc(ccc1)F)[O-]
• Canonical SMILES: O=Cc1cc(ccc1OCc1cccc(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H10FNO4/c15-12-3-1-2-10(6-12)9-20-14-5-4-13(16(18)19)7-11(14)8-17/h1-8H,9H2
• InChIKey: NHPUDKLPCIIKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methoxy]-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-[(3-fluorophenyl)methoxy]-5-nitrobenzaldehyde
• Synonyms: 2-(3-Fluorobenzyloxy)-5-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD00117030
• PubChem SID: 162081967
• PubChem CID: 2779560

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.335236
• LogD (pH = 7.4): 3.335236
• Log P: 3.335236
• Molar Refractivity: 71.2589 cm^3
• Polarizability: 25.938158 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: Irritant